Summary

IMPPAT Phytochemical identifier: IMPHY003712

Phytochemical name: Bis-vds

Synonymous chemical names:
bis(n-ethylidene vindesine)disulfide

External chemical identifiers:
CID:430502

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Chemical structure information

SMILES:
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)NCCSSCCNC(=O)C2(O)C3N(C)c4c(C53CCN3C5C(C2O)(CC)C=CC3)cc(c(c4)OC)C2(CC3CN(CCc4c2[nH]c2c4cccc2)CC(C3)(O)CC)C(=O)OC)O)(CC)C=CC1

InChI:
InChI=1S/C90H116N10O14S2/c1-11-81(107)45-53-47-87(79(105)113-9,69-57(25-35-97(49-53)51-81)55-21-15-17-23-63(55)93-69)61-41-59-65(43-67(61)111-7)95(5)73-85(59)29-37-99-33-19-27-83(13-3,71(85)99)75(101)89(73,109)77(103)91-31-39-115-116-40-32-92-78(104)90(110)74-86(30-38-100-34-20-28-84(14-4,72(86)100)76(90)102)60-42-62(68(112-8)44-66(60)96(74)6)88(80(106)114-10)48-54-46-82(108,12-2)52-98(50-54)36-26-58-56-22-16-18-24-64(56)94-70(58)88/h15-24,27-28,41-44,53-54,71-76,93-94,101-102,107-110H,11-14,25-26,29-40,45-52H2,1-10H3,(H,91,103)(H,92,104)

InChIKey:
VSRQTVODHBWBAZ-UHFFFAOYSA-N

DeepSMILES:
COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)NCCSSCCNC=O)CO)CNC)ccC5CCNC5CC%12O))CC))C=CC6)))))))))cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))))))))))))))O))CC))C=CC6

Functional groups:
CC=CC, CN(C)C, CNC(C)=O, CO, COC(C)=O, CSSC, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCSSCCNC(=O)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23

Scaffold Graph/Node level:
OC(NCCSSCCNC(O)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23

Scaffold Graph level:
CC(CCCCCCCCC(C)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 0.649

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Chemical structure download