None

AlkaPlorer ID: AK323629

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](C)N=C(O)CN=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CSSC[C@H](N=C1O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=NCC(O)=N[C@@H](CC(=N)O)C(O)=NCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N4)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CCCCN)N=C(O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](C)C(O)=N2

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InChI: InChI=1S/C135H215N49O46S6/c1-9-62(5)103-128(227)173-74(39-61(3)4)117(216)168-73(30-31-91(137)189)115(214)166-72(23-16-36-150-135(145)146)114(213)177-84-56-232-233-57-85-124(223)164-68(20-13-33-147-132(139)140)107(206)153-48-97(195)161-76(41-92(138)190)108(207)154-49-96(194)160-75(40-66-26-28-67(188)29-27-66)118(217)176-83-55-231-236-60-88(180-120(219)79(44-102(202)203)172-122(221)82(54-187)174-119(218)78(43-101(200)201)171-113(212)71(22-15-35-149-134(143)144)165-112(211)70(167-123(84)222)21-14-34-148-133(141)142)131(230)183-37-17-24-89(183)126(225)157-47-95(193)159-64(7)105(204)175-86(125(224)182-104(63(6)10-2)129(228)178-85)58-234-235-59-87(130(229)184-38-18-25-90(184)127(226)169-69(116(215)181-103)19-11-12-32-136)179-106(205)65(8)158-94(192)46-151-93(191)45-152-109(208)77(42-100(198)199)170-121(220)81(53-186)163-99(197)50-155-110(209)80(52-185)162-98(196)51-156-111(83)210/h26-29,61-65,68-90,103-104,185-188H,9-25,30-60,136H2,1-8H3,(H2,137,189)(H2,138,190)(H,151,191)(H,152,208)(H,153,206)(H,154,207)(H,155,209)(H,156,210)(H,157,225)(H,158,192)(H,159,193)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,223)(H,165,211)(H,166,214)(H,167,222)(H,168,216)(H,169,226)(H,170,220)(H,171,212)(H,172,221)(H,173,227)(H,174,218)(H,175,204)(H,176,217)(H,177,213)(H,178,228)(H,179,205)(H,180,219)(H,181,215)(H,182,224)(H,198,199)(H,200,201)(H,202,203)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t62-,63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,103-,104-/m0/s1

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InChIKey: JSRYPNHJSLVDMN-CBONQBNLSA-N

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Reference

PubChem CID: 155549745

NPASS: NPC484073

Source

Properties Information

Molecule Weight: 3452.9039999999927

TPSA: 1638.0999999999992

MolLogP: 5.940319999999997

Number of H-Donors: 56

Number of H-Acceptors: 54

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HT-29 Activity None None 10.1021/acs.jnatprod.8b00716
Homo sapiens MCF7 Activity None None 10.1021/acs.jnatprod.8b00716
Homo sapiens PC-3 Activity None None 10.1021/acs.jnatprod.8b00716
None ADMET Stability None % 10.1021/acs.jnatprod.8b00716
None Unchecked Activity None None 10.1021/acs.jnatprod.8b00716
None Unchecked Inhibition None % 10.1021/acs.jnatprod.8b00716

Metabolism Information