IngredientID 36469

Vincosamide

C26H30N2O8

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Herb: 8Ingredient: 1Target: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36469
Core Entity Id: 43729
Source Entity Count: 1
Preferred Name: Vincosamide
Name En
Pubchem Id: 10163855
Smiles Canonical: C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
Molecular Formula: C26H30N2O8
Molecular Weight: 498.5320
Inchikey: LBRPLJCNRZUXLS-AZVRXDBZSA-N
Inchi: InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1
Isomeric Smiles: C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4
Cas Id
Ob Score: 3.9480
Mol Logp: 0.4725
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.3830
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Vincosamide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vincoside Lactam

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vincosamide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vincosamide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vincosamide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vincosamide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vincosamide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vincoside Lactam

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vincoside lactam

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vincoside lactam

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vincoside lactam

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vincoside lactam

Role

preferred

Source

TCMBank

Preferred

Yes

Name

钩藤

Role

TCM_name

Source

TCMBank

Preferred

Name

COU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

GOU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sharpleaf Gambirplant

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

Role

alias

Source

itcmdb_public

Preferred

Name

23141-27-7

Role

alias

Source

HERB_v2

Preferred

Name

23141-27-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:141963

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:141963

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4447303

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4447303

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL455017

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL455017

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID601316670

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601316670

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1089

Role

alias

Source

HERB_v2

Preferred

Name

HY-N1089

Role

alias

Source

itcmdb_public

Preferred

Name

Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha,17beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha,17beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Vincosamide

Role

alias

Source

itcmdb_public

Preferred

Name

Vincosamide

Role

alias

Source

HERB_v2

Preferred

Name

Vincoside lactam

Role

alias

Source

HERB_v2

Preferred

Name

Vincoside lactam

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Vincoside Lactam钩藤COU TENGGOU TENGSharpleaf Gambirplant(1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one23141-27-7CHEBI:141963CHEMBL4447303CHEMBL455017DTXSID601316670HY-N1089Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha,17beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047950HBIN047951

Npass

NPC174788

Tcmid

2248024892

Tcmsp

MOL008483

Sym Map

SMIT00282SMIT18172

Tcm Id

182

Pub Chem

10163855129316646133556242137795339445676455015264

Tcmbank

TCMBANKIN040041TCMBANKIN042568

Etcm Ingredient

VincosamideVincoside lactam

Itcmdb Generated

ITX-INGREDIENT-3D74E9CCBE65ITX-INGREDIENT-B9A816C1158D

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1

Mol Wt

498.5320000000002

Mol Log P

0.4725000000000001

Version

v1,v2

In Ch Ikey

LBRPLJCNRZUXLS-AZVRXDBZSA-N

Ob Score

3.9483.9482259633.948226

Suppress

Tcm Name

钩藤

Tcm Name2

COU TENGGOU TENG

Mol2 Path

/TCM_database/2007_3d_all/22496.mol2

Reference

22, 2178, 3074, 4097, 4723

Num Hdonors

Tcm Name En

Sharpleaf Gambirplant

Drug Likeness

0.383

Num Hacceptors

Isomeric Smiles

C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4

Molecule Weight

514.63

Canonical Smiles

C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4

Herb Alias Names

23141-27-7(1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-oneCHEMBL4447303Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha,17beta)-Vincoside lactam(1R,18S,19R,20S)-19-ethenyl-18-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,15-pentaen-14-oneCHEBI:141963DTXSID601316670HY-N1089

Molecular Weight

498.200514.230

Molecular Weight

498.5 g/mol

Molecule Formula

C26H30N2O8

Molecular Formula

C26H30N2O8C27H34N2O8

Molecular Formula

C26H30N2O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.4100.964

Quantitative Estimate Of Drug Likeness（Qed）

0.3540.383