Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19749
- Core Entity Id
- 25133
- Source Entity Count
- 1
- Preferred Name
- Ganervosin a
- Name En
- Pubchem Id
- 124223332
- Smiles Canonical
- CC(=O)OC1C2C(C(CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- NVVCDJSBEQXSFA-MMLHMKDTSA-N
- Inchi
- InChI=1S/C24H32O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,9-14)19(11)31-12(2)25)20(32-13(3)26)18(22)21(4,5)16(27)8-17(22)28/h14-16,18-20,27,29H,1,6-10H2,2-5H3/t14-,15+,16+,18-,19-,20+,22-,23+,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C[C@@H](C2(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5172
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganervosin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ganervosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganervosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ganervosin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
116513-89-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
116513-89-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
116513-89-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027196
Npass
NPC295920
Tcmid
8145
Pub Chem
124223332
Tcmbank
TCMBANKIN044087
Etcm Ingredient
Ganervosin A
Itcmdb Generated
ITX-INGREDIENT-18D44925E8EE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,9-14)19(11)31-12(2)25)20(32-13(3)26)18(22)21(4,5)16(27)8-17(22)28/h14-16,18-20,27,29H,1,6-10H2,2-5H3/t14-,15+,16+,18-,19-,20+,22-,23+,24-/m1/s1
Mol Wt
448.5120000000002
Smiles
CC(=O)OC1C2C(C(CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
Mol Log P
1.5172
In Ch Ikey
NVVCDJSBEQXSFA-MMLHMKDTSA-N
Mol2 Path
/TCM_database/2007_3d_all/08146.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.482
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C[C@@H](C2(C)C)O
Canonical Smiles
CC(=O)OC1C2C(C(CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
Herb Alias Names
116513-89-4
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.482