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
- 20045
- Core Entity Id
- 25459
- Source Entity Count
- 1
- Preferred Name
- Gerardianin a
- Name En
- Pubchem Id
- 124592610
- Smiles Canonical
- CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(C)C)C)O
- Molecular Formula
- C24H32O7
- Molecular Weight
- 432.5130
- Inchikey
- DPCAYMPTUWTOLE-MUNUTPGCSA-N
- Inchi
- InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12-,15+,16-,24-/m0/s1
- Isomeric Smiles
- C[C@@H](COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6141
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gerardianin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gerardianin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gerardianin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027549
Tcmid
8330
Pub Chem
124592610
Tcmbank
TCMBANKIN048722
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12-,15+,16-,24-/m0/s1
Mol Wt
432.5130000000002
Smiles
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(C)C)C)O
Mol Log P
3.614100000000002
In Ch Ikey
DPCAYMPTUWTOLE-MUNUTPGCSA-N
Mol2 Path
/TCM_database/2007_3d_all/08331.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.411
Num Hacceptors
7
Isomeric Smiles
C[C@@H](COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O
Canonical Smiles
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(C)C)C)O
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
4