None

AlkaPlorer ID: AK323824

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CO)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@@H]5CCCN5C(=O)[C@@H]([C@@H](C)CC)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CC5=CC=C(O)C=C5)N=C(O)[C@@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H](CC(C)C)C(O)=NCC(O)=N4)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCN)N=C3O)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N2

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InChI: InChI=1S/C129H200N34O38S6/c1-18-63(12)98-125(198)146-75(44-59(4)5)104(177)135-49-91(169)139-82-53-202-203-54-83-114(187)137-66(15)102(175)140-74(38-39-93(171)172)107(180)148-80(51-164)112(185)151-86-57-206-204-55-84(150-113(186)81(52-165)149-115(82)188)116(189)142-72(30-24-40-130)106(179)145-79(48-94(173)174)110(183)141-73(31-25-41-134-129(132)133)108(181)156-96(61(8)9)123(196)154-85(117(190)143-76(46-70-34-36-71(167)37-35-70)109(182)144-78(47-90(131)168)105(178)136-50-92(170)155-99(64(13)19-2)127(200)162-42-26-32-88(162)120(193)152-83)56-205-207-58-87(119(192)158-97(62(10)11)124(197)161-101(68(17)166)126(199)138-67(16)103(176)159-98)153-121(194)89-33-27-43-163(89)128(201)100(65(14)20-3)160-111(184)77(45-69-28-22-21-23-29-69)147-122(195)95(60(6)7)157-118(86)191/h21-23,28-29,34-37,59-68,72-89,95-101,164-167H,18-20,24-27,30-33,38-58,130H2,1-17H3,(H2,131,168)(H,135,177)(H,136,178)(H,137,187)(H,138,199)(H,139,169)(H,140,175)(H,141,183)(H,142,189)(H,143,190)(H,144,182)(H,145,179)(H,146,198)(H,147,195)(H,148,180)(H,149,188)(H,150,186)(H,151,185)(H,152,193)(H,153,194)(H,154,196)(H,155,170)(H,156,181)(H,157,191)(H,158,192)(H,159,176)(H,160,184)(H,161,197)(H,171,172)(H,173,174)(H4,132,133,134)/t63-,64-,65-,66-,67-,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,95-,96-,97-,98-,99+,100-,101-/m0/s1

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InChIKey: WDXGKOYBDNGWGD-ZAVFWSJVSA-N

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Reference

PubChem CID: 145958195

NPASS: NPC484964

Source

Species Genus Family Order Class Phylum Kingdom Domain
Pombalia calceolaria Pombalia Violaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 3027.6209999999924

TPSA: 1208.0700000000002

MolLogP: 13.22313999999997

Number of H-Donors: 39

Number of H-Acceptors: 44

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MDA-MB-231 Activity 80.0 % 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 Activity nan None 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 IC50 2700.0 nM 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 Inhibition 0.0 % 10.1021/acs.jnatprod.7b00969

Metabolism Information