ITCMDBv1
IngredientID 36359

Verazine

C27H43NO

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Ingredient: 1Target: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36359
Core Entity Id
43608
Source Entity Count
1
Preferred Name
Verazine
Name En
Pubchem Id
161052
Smiles Canonical
CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
Molecular Formula
C27H43NO
Molecular Weight
397.6470
Inchikey
VRBNGKPRTHBEIQ-LURFOZDGSA-N
Inchi
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
Isomeric Smiles
C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
Cas Id
Ob Score
Mol Logp
6.4333
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.5350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Verazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
verazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
verazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(20R,20S)-VERAZINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20R,20S)-VERAZINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14320-81-1
Role
alias
Source
HERB_v2
Preferred
No
Name
14320-81-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
16,28-Secosolanida-5,22(28)-dien-3-ol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
16,28-Secosolanida-5,22(28)-dien-3-ol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230592
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230592
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457588
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457588
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70931776
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70931776
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14052452
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14052452
Role
alias
Source
HERB_v2
Preferred
No
Name
(20R)-epi-verazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(20r)-epi-verazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-epi-verazine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458682
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(20R,20S)-VERAZINE(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol14320-81-116,28-Secosolanida-5,22(28)-dien-3-ol, (3beta)-CHEBI:230592CHEMBL457588DTXSID70931776SCHEMBL14052452(20R)-epi-verazine20-epi-verazineCHEMBL458682

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047818HBIN003451
Npass
NPC243985
Tcmid
3274136148
Tcm Id
214
Pub Chem
1610527069938944584077
Tcmbank
TCMBANKIN017061TCMBANKIN060446
Etcm Ingredient
verazine
Itcmdb Generated
ITX-INGREDIENT-AE9E03686784

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
Mol Wt
397.6470000000002
Smiles
CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
Mol Log P
6.433300000000008
In Ch Ikey
VRBNGKPRTHBEIQ-LURFOZDGSA-N
Num Hdonors
1
Drug Likeness
0.535
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
Canonical Smiles
CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
Herb Alias Names
14320-81-1(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol16,28-Secosolanida-5,22(28)-dien-3-ol, (3beta)-(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-((1S)-1-((3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-olCHEMBL457588SCHEMBL14052452(20R,20S)-VERAZINEDTXSID70931776CHEBI:230592
Molecular Weight
397.330
Molecular Weight
397.6 g/mol
Molecular Formula
C27H43NO
Molecular Formula
C27H43NO
Molecular Formula
C27H43NO
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.535