Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36332
- Core Entity Id
- 43578
- Source Entity Count
- 1
- Preferred Name
- Vellosimine
- Name En
- Pubchem Id
- 11266327
- Smiles Canonical
- CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
- Molecular Formula
- C19H20N2O
- Molecular Weight
- 292.3820
- Inchikey
- MHASSCPGKAMILD-VICVVEARSA-N
- Inchi
- InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2306
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vellosimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vellosimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vellosimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vellosimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Vellosimine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Vellosimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
04956U0JGH
Role
alias
Source
itcmdb_public
Preferred
No
Name
04956U0JGH
Role
alias
Source
HERB_v2
Preferred
No
Name
6874-98-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6874-98-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18057
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18057
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarpagan-17-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarpagan-17-al
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-04956U0JGH
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-04956U0JGH
Role
alias
Source
HERB_v2
Preferred
No
Name
VELLOSIMINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
VELLOSIMINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
velosimine
Role
alias
Source
HERB_v2
Preferred
No
Name
velosimine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Vellosimine04956U0JGH6874-98-2CHEBI:18057Sarpagan-17-alUNII-04956U0JGHVELLOSIMINE [MI]velosimine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047783
Tcmid
22352
Tcm Id
224
Pub Chem
11266327138113844
Tcmbank
TCMBANKIN028263
Etcm Ingredient
Vellosimine
Itcmdb Generated
ITX-INGREDIENT-E689C1001339
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
Mol Wt
292.382
Smiles
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
Mol Log P
3.230600000000002
In Ch Ikey
MHASSCPGKAMILD-VICVVEARSA-N
Num Hdonors
1
Drug Likeness
0.647
Num Hacceptors
2
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
Canonical Smiles
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
Herb Alias Names
(+)-VellosimineSarpagan-17-alvelosimine6874-98-2UNII-04956U0JGH04956U0JGHVELLOSIMINE [MI]VELLOSIMINE, (+)-CHEBI:18057
Molecular Weight
292.160
Molecular Weight
292.4 g/mol
Molecular Formula
C19H20N2O
Molecular Formula
C19H20N2O
Molecular Formula
C19H20N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.647