None

AlkaPlorer ID: AK323630

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCCCN)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](C)N=C(O)CN=C(O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CC5=CC=C(O)C=C5)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(C)C)N=C1O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N4)N=C(O)[C@H](C(C)C)N=C3O)C(O)=NCC(O)=N[C@@H](CO)C(O)=NCC(O)=N[C@@H](CO)C(O)=N[C@H](CC(=O)O)C(O)=NCC(O)=NCC(O)=N[C@@H](C)C(O)=N2

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InChI: InChI=1S/C133H209N45O47S6/c1-9-62(6)104-129(223)167-73(38-60(2)3)117(211)162-72(29-31-91(137)184)115(209)158-67(18-10-12-32-134)114(208)171-83-55-227-228-56-84-124(218)161-71(28-30-90(136)183)107(201)147-47-97(190)155-75(40-92(138)185)108(202)148-48-96(189)154-74(39-65-24-26-66(182)27-25-65)118(212)170-82-54-226-231-59-87(174-120(214)78(43-102(197)198)166-122(216)81(53-181)168-119(213)77(42-101(195)196)165-113(207)70(21-15-35-144-133(141)142)159-112(206)69(160-123(83)217)20-14-34-143-132(139)140)131(225)177-36-16-22-88(177)126(220)151-46-95(188)153-63(7)105(199)169-85(125(219)175-103(61(4)5)128(222)172-84)57-229-230-58-86(130(224)178-37-17-23-89(178)127(221)163-68(116(210)176-104)19-11-13-33-135)173-106(200)64(8)152-94(187)45-145-93(186)44-146-109(203)76(41-100(193)194)164-121(215)80(52-180)157-99(192)49-149-110(204)79(51-179)156-98(191)50-150-111(82)205/h24-27,60-64,67-89,103-104,179-182H,9-23,28-59,134-135H2,1-8H3,(H2,136,183)(H2,137,184)(H2,138,185)(H,145,186)(H,146,203)(H,147,201)(H,148,202)(H,149,204)(H,150,205)(H,151,220)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,191)(H,157,192)(H,158,209)(H,159,206)(H,160,217)(H,161,218)(H,162,211)(H,163,221)(H,164,215)(H,165,207)(H,166,216)(H,167,223)(H,168,213)(H,169,199)(H,170,212)(H,171,208)(H,172,222)(H,173,200)(H,174,214)(H,175,219)(H,176,210)(H,193,194)(H,195,196)(H,197,198)(H4,139,140,143)(H4,141,142,144)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,103-,104-/m0/s1

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InChIKey: MTRWHECPEOVSJK-QEWOEBTJSA-N

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Reference

PubChem CID: 155519927

NPASS: NPC484074

Source

Properties Information

Molecule Weight: 3382.8049999999903

TPSA: 1584.3999999999994

MolLogP: 7.468149999999992

Number of H-Donors: 53

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