Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22623
- Core Entity Id
- 28331
- Source Entity Count
- 1
- Preferred Name
- Isogambirine
- Name En
- Pubchem Id
- 101630671
- Smiles Canonical
- CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C=C(C=C4)O
- Molecular Formula
- C22H28N2O4
- Molecular Weight
- 384.4760
- Inchikey
- VVFNDHBLDUVXPL-PMXBJBEESA-N
- Inchi
- InChI=1S/C22H28N2O4/c1-4-13-11-24-8-7-15-17-9-14(25)5-6-19(17)23-21(15)20(24)10-16(13)18(12-27-2)22(26)28-3/h5-6,9,12-13,16,20,23,25H,4,7-8,10-11H2,1-3H3/b18-12+/t13?,16-,20-/m0/s1
- Isomeric Smiles
- CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5221
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isogambirine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isogambirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isogambirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isogambirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
厚叶钩藤*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU YE GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickleaf Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
厚叶钩藤*HOU YE GOU TENGThickleaf Gambirplant*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030756
Npass
NPC225084
Tcmid
11429
Pub Chem
101630671
Tcmbank
TCMBANKIN038142
Etcm Ingredient
Isogambirine
Itcmdb Generated
ITX-INGREDIENT-1D39467702AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O4/c1-4-13-11-24-8-7-15-17-9-14(25)5-6-19(17)23-21(15)20(24)10-16(13)18(12-27-2)22(26)28-3/h5-6,9,12-13,16,20,23,25H,4,7-8,10-11H2,1-3H3/b18-12+/t13?,16-,20-/m0/s1
Mol Wt
384.4760000000001
Mol Log P
3.522100000000002
In Ch Ikey
VVFNDHBLDUVXPL-PMXBJBEESA-N
Tcm Name
厚叶钩藤*
Tcm Name2
HOU YE GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/11432.mol2
Reference
5341
Num Hdonors
2
Tcm Name En
Thickleaf Gambirplant*
Drug Likeness
0.479
Num Hacceptors
5
Isomeric Smiles
CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C=C(C=C4)O
Canonical Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C=C(C=C4)O
Molecular Weight
384.200
Molecular Weight
384.5 g/mol
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.479