Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13924
- Core Entity Id
- 18646
- Source Entity Count
- 1
- Preferred Name
- Catharanthine
- Name En
- Pubchem Id
- 13993928
- Smiles Canonical
- CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
- Molecular Formula
- C21H24N2O2
- Molecular Weight
- 336.4350
- Inchikey
- CMKFQVZJOWHHDV-NQZBTDCJSA-N
- Inchi
- InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
- Isomeric Smiles
- CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1753
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Catharanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catharanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catharanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
catharanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-3,4-Didehydrocoronaridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-3,4-Didehydrocoronaridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catharanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catharanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
2468-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2468-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2163793
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2163793
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catharanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catharanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Catharanthine Base
Role
alias
Source
HERB_v2
Preferred
No
Name
Catharanthine Base
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
WT0YJV846J
Role
alias
Source
HERB_v2
Preferred
No
Name
WT0YJV846J
Role
alias
Source
itcmdb_public
Preferred
No
Name
catharan-thine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-3,4-Didehydrocoronaridine(+)-Catharanthine2468-21-5CHEMBL2163793CatharanthinCatharanthine BaseIbogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-WT0YJV846Jcatharan-thine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019954
Tcmid
332140093
Tcm Id
245375841
Pub Chem
139939285458190
Tcmbank
TCMBANKIN016103
Etcm Ingredient
Catharanthine
Itcmdb Generated
ITX-INGREDIENT-46D08736C42D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
Mol Wt
336.4350000000001
Smiles
CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Mol Log P
3.175300000000002
In Ch Ikey
CMKFQVZJOWHHDV-NQZBTDCJSA-N
Num Hdonors
1
Drug Likeness
0.677
Num Hacceptors
3
Isomeric Smiles
CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Canonical Smiles
CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Herb Alias Names
2468-21-5CatharanthinCatharanthine Base(+)-3,4-DidehydrocoronaridineWT0YJV846JIbogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-CHEMBL2163793(+)-CatharanthineCatharanthine, (+)-
Molecular Weight
336.180
Molecular Weight
336.4 g/mol
Molecular Formula
C21H24N2O2
Molecular Formula
C21H24N2O2
Molecular Formula
C21H24N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.798
Quantitative Estimate Of Drug Likeness（Qed）
0.677