Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19671
- Core Entity Id
- 25046
- Source Entity Count
- 1
- Preferred Name
- Gambireine
- Name En
- Pubchem Id
- 101630672
- Smiles Canonical
- COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)C(=O)OC
- Molecular Formula
- C22H26N2O4
- Molecular Weight
- 382.4600
- Inchikey
- YLQUEZKRWSZMBS-WODHOCRQSA-N
- Inchi
- InChI=1S/C22H26N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h4-7,12-13,15,18,23,25H,1,8-11H2,2-3H3/b16-12+/t13?,15-,18-/m0/s1
- Isomeric Smiles
- CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2981
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gambireine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gambireine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gambireine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gambireine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027088
Npass
NPC156094
Tcmid
8124
Pub Chem
101630672
Tcmbank
TCMBANKIN042347
Etcm Ingredient
Gambireine
Itcmdb Generated
ITX-INGREDIENT-E59C946A0AD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h4-7,12-13,15,18,23,25H,1,8-11H2,2-3H3/b16-12+/t13?,15-,18-/m0/s1
Mol Wt
382.4600000000001
Smiles
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)C(=O)OC
Mol Log P
3.298100000000002
In Ch Ikey
YLQUEZKRWSZMBS-WODHOCRQSA-N
Mol2 Path
/TCM_database/2007_3d_all/08125.mol2
Reference
5341
Num Hdonors
2
Drug Likeness
0.367
Num Hacceptors
5
Isomeric Smiles
CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)/C(=O)OC
Canonical Smiles
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)C(=O)OC
Molecular Weight
382.190
Molecular Weight
382.5 g/mol
Molecular Formula
C22H26N2O4
Molecular Formula
C22H26N2O4
Molecular Formula
C22H26N2O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.367