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
- 9371
- Core Entity Id
- 13583
- Source Entity Count
- 1
- Preferred Name
- Acanthospermal a
- Name En
- Pubchem Id
- 131701322
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C23H30O8
- Molecular Weight
- 434.4850
- Inchikey
- UJBPJKIMHZUROX-WSEDFZBKSA-N
- Inchi
- InChI=1S/C23H30O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10-,15-9-/t16-,17+,18+,19+/m1/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.2001
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthospermal A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acanthospermal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthospermal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acanthospermal a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014354
Tcmid
89
Tcm Id
214517245
Pub Chem
131701322
Tcmbank
TCMBANKIN000387
Etcm Ingredient
Acanthospermal A
Itcmdb Generated
ITX-INGREDIENT-7D47E66EA03B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10-,15-9-/t16-,17+,18+,19+/m1/s1
Mol Wt
434.4850000000002
Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
2.2001
In Ch Ikey
UJBPJKIMHZUROX-WSEDFZBKSA-N
Num Hdonors
1
Drug Likeness
0.23
Num Hacceptors
8
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Molecular Weight
434.190
Molecular Weight
434.5 g/mol
Molecular Formula
C23H30O8
Molecular Formula
C23H30O8
Molecular Formula
C23H30O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.148
Quantitative Estimate Of Drug Likeness（Qed）
0.230