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Substance Name: Anthopleurin-A
RN: 60880-63-9
InChIKey: DCHLNFQWPLNLQG-OWIWTKNASA-N

Note

  • Cardiotonic agent from the sea anemone Anthopleura xanthogrammica.

Classification Codes

  • Cardiotonic Agents
  • Cardiovascular Agents
  • Protective Agents

Molecular Formula

  • C220-H326-N64-O67-S6

Molecular Weight

  • 5043.7034
 
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Names and Synonyms

Name of Substance

  • Anthopleurin-A

Synonym

  • Anthopleurin A

Systematic Name

  • Anthopleurin A

Registry Numbers

CAS Registry Number

  • 60880-63-9

System Generated Number

  • 0060880639

Structure Descriptors

InChI

1S/C215H326N62O67S6/c1-19-106(14)171(207(337)232-81-161(294)239-130(63-111-44-48-117(287)49-45-111)188(318)264-150(96-349)202(332)267-147(93-346)198(328)243-123(37-24-26-52-216)177(307)235-85-168(303)304)271-212(342)174(110(18)286)273-206(336)153-41-30-56-275(153)165(298)83-233-178(308)133(67-115-76-223-98-236-115)246-175(305)107(15)238-183(313)125(38-25-27-53-217)244-199(329)146(92-345)265-192(322)136(70-157(220)290)251-191(321)134(68-116-77-224-99-237-116)250-189(319)131(65-113-74-226-121-35-22-20-33-119(113)121)240-159(292)79-229-181(311)141(87-279)260-205(335)155-43-32-58-277(155)214(344)151(97-350)242-162(295)80-230-182(312)142(88-280)259-204(334)154-42-31-57-276(154)213(343)139(64-112-46-50-118(288)51-47-112)256-185(315)126(59-100(2)3)247-190(320)132(66-114-75-227-122-36-23-21-34-120(114)122)249-184(314)128(61-102(6)7)254-210(340)172(108(16)284)269-163(296)82-231-180(310)140(86-278)257-186(316)129(62-103(8)9)255-211(341)173(109(17)285)272-194(324)135(69-156(219)289)241-160(293)78-228-176(306)124(39-28-54-225-215(221)222)245-209(339)170(105(12)13)270-197(327)145(91-283)261-203(333)152-40-29-55-274(152)164(297)84-234-179(309)137(71-166(299)300)252-195(325)143(89-281)258-193(323)138(72-167(301)302)253-201(331)148(94-347)263-187(317)127(60-101(4)5)248-200(330)149(95-348)266-196(326)144(90-282)262-208(338)169(104(10)11)268-158(291)73-218/h20-23,33-36,44-51,74-77,98-110,123-155,169-174,226-227,278-288,345-350H,19,24-32,37-43,52-73,78-97,216-218H2,1-18H3,(H2,219,289)(H2,220,290)(H,223,236)(H,224,237)(H,228,306)(H,229,311)(H,230,312)(H,231,310)(H,232,337)(H,233,308)(H,234,309)(H,235,307)(H,238,313)(H,239,294)(H,240,292)(H,241,293)(H,242,295)(H,243,328)(H,244,329)(H,245,339)(H,246,305)(H,247,320)(H,248,330)(H,249,314)(H,250,319)(H,251,321)(H,252,325)(H,253,331)(H,254,340)(H,255,341)(H,256,315)(H,257,316)(H,258,323)(H,259,334)(H,260,335)(H,261,333)(H,262,338)(H,263,317)(H,264,318)(H,265,322)(H,266,326)(H,267,332)(H,268,291)(H,269,296)(H,270,327)(H,271,342)(H,272,324)(H,273,336)(H,299,300)(H,301,302)(H,303,304)(H4,221,222,225)/t106-,107-,108+,109+,110+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,169-,170-,171-,172-,173-,174-/m0/s1

InChIKey

DCHLNFQWPLNLQG-OWIWTKNASA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc9cnc[nH]9)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CN