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
- 11675
- Core Entity Id
- 16147
- Source Entity Count
- 1
- Preferred Name
- Aspidistrogenin a
- Name En
- Pubchem Id
- 5320821
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1
- Molecular Formula
- C27H44O10S
- Molecular Weight
- 560.7060
- Inchikey
- PFTYNFQODNSDDW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H44O10S/c1-13-5-10-27(35-12-13)14(2)19-18(36-27)11-17-15-6-9-26(31)22(29)20(28)21(37-38(32,33)34)23(30)25(26,4)16(15)7-8-24(17,19)3/h13-23,28-31H,5-12H2,1-4H3,(H,32,33,34)
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 1.6482
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspidistrogenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspidistrogenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aspidistrogenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017151
Tcmid
1899
Pub Chem
5320821
Tcmbank
TCMBANKIN008319
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O10S/c1-13-5-10-27(35-12-13)14(2)19-18(36-27)11-17-15-6-9-26(31)22(29)20(28)21(37-38(32,33)34)23(30)25(26,4)16(15)7-8-24(17,19)3/h13-23,28-31H,5-12H2,1-4H3,(H,32,33,34)
Mol Wt
560.706
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1
Mol Log P
1.6482
In Ch Ikey
PFTYNFQODNSDDW-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.314
Num Hacceptors
9
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1
Molecular Formula
C27H44O10S
Molecular Formula
C27H44O10S
Num Rotatable Bonds
2