Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19750
- Core Entity Id
- 25134
- Source Entity Count
- 1
- Preferred Name
- Ganervosin b
- Name En
- Pubchem Id
- 44513740
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C45COC(C4C(CCC5OC3=O)(C)C)O)C(=O)C2=C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- AFHCYPUZVBANMB-YOUWFLLPSA-N
- Inchi
- InChI=1S/C22H28O7/c1-10-12-7-13(28-11(2)23)15-21(8-12,17(10)24)19(26)29-14-5-6-20(3,4)16-18(25)27-9-22(14,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,18-,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@H]([C@@H]4C(CC[C@@H]5OC3=O)(C)C)O)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.7662
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganervosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ganervosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganervosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ganervosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027197
Tcmid
8146
Pub Chem
44513740
Tcmbank
TCMBANKIN044195
Etcm Ingredient
Ganervosin B
Itcmdb Generated
ITX-INGREDIENT-F755A3A084BD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-10-12-7-13(28-11(2)23)15-21(8-12,17(10)24)19(26)29-14-5-6-20(3,4)16-18(25)27-9-22(14,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,18-,21+,22+/m1/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OC1CC2CC3(C1C45COC(C4C(CCC5OC3=O)(C)C)O)C(=O)C2=C
Mol Log P
1.7662
In Ch Ikey
AFHCYPUZVBANMB-YOUWFLLPSA-N
Mol2 Path
/TCM_database/2007_3d_all/08147.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.404
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@H]([C@@H]4C(CC[C@@H]5OC3=O)(C)C)O)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C45COC(C4C(CCC5OC3=O)(C)C)O)C(=O)C2=C
Molecular Weight
404.180
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.311
Quantitative Estimate Of Drug Likeness（Qed）
0.404