Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23141
- Core Entity Id
- 28911
- Source Entity Count
- 1
- Preferred Name
- Jacobine
- Name En
- Pubchem Id
- 137705800
- Smiles Canonical
- CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
- Molecular Formula
- C18H25NO6
- Molecular Weight
- 351.3990
- Inchikey
- IAPHXJRHXBQDQJ-WKMWQDDRSA-N
- Inchi
- InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4040
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jacobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jacobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jacobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
jacobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6870-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6870-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0054580
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0054580
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5777
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5777
Role
alias
Source
HERB_v2
Preferred
No
Name
GM32U80H1R
Role
alias
Source
itcmdb_public
Preferred
No
Name
GM32U80H1R
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3500
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3500
Role
alias
Source
itcmdb_public
Preferred
No
Name
JACOBINE [IARC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
JACOBINE [IARC]
Role
alias
Source
HERB_v2
Preferred
No
Name
Jacobine.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacobine.
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89936
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89936
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GM32U80H1R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GM32U80H1R
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6870-67-3BRN 0054580CCRIS 5777GM32U80H1RHSDB 3500JACOBINE [IARC]Jacobine.NSC 89936UNII-GM32U80H1R
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031411
Tcmid
11806
Pub Chem
137705800442741
Tcmbank
TCMBANKIN022536
Etcm Ingredient
Jacobine
Itcmdb Generated
ITX-INGREDIENT-96F26AD571CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
Mol Wt
351.3990000000001
Smiles
CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
Mol Log P
0.404
In Ch Ikey
IAPHXJRHXBQDQJ-WKMWQDDRSA-N
Num Hdonors
1
Drug Likeness
0.384
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
Canonical Smiles
CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
Herb Alias Names
6870-67-3Jacobine.CCRIS 5777HSDB 3500NSC 89936BRN 0054580GM32U80H1RJACOBINE [IARC]UNII-GM32U80H1R
Molecular Weight
351.170
Molecular Weight
351.4 g/mol
Molecular Formula
C18H25NO6
Molecular Formula
C18H25NO6
Molecular Formula
C18H25NO6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.384