Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17073
- Core Entity Id
- 22146
- Source Entity Count
- 1
- Preferred Name
- Dihydroacanthospermal a
- Name En
- Pubchem Id
- 5358826
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C23H32O8
- Molecular Weight
- 436.5010
- Inchikey
- BUCVLNRNADZCKH-LBJYYVOUSA-N
- Inchi
- InChI=1S/C23H32O8/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/h9-10,12,16-19,24,28H,4,7-8,11H2,1-3,5-6H3/b13-10+,15-9-
- Isomeric Smiles
- C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.9935
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroacanthospermal A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroacanthospermal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroacanthospermal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroacanthospermal a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC-282701
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC282701
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NSC-282701NSC282701
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023800
Npass
NPC39358
Tcmid
301205536
Tcm Id
4913
Pub Chem
5358826
Tcmbank
TCMBANKIN039124
Etcm Ingredient
Dihydroacanthospermal A
Itcmdb Generated
ITX-INGREDIENT-3BAFDEB17366
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O8/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/h9-10,12,16-19,24,28H,4,7-8,11H2,1-3,5-6H3/b13-10+,15-9-
Mol Wt
436.5010000000002
Smiles
CC1=CC2C(C(C(C(=CCC1)CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
1.9935
In Ch Ikey
BUCVLNRNADZCKH-LBJYYVOUSA-N
Mol2 Path
/TCM_database/2007_3d_all/05537.mol2
Reference
661
Num Hdonors
2
Drug Likeness
0.291
Num Hacceptors
8
Isomeric Smiles
C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
NSC282701NSC-282701
Molecular Weight
436.210
Molecular Weight
436.5 g/mol
Molecular Formula
C23H32O8
Molecular Formula
C23H32O8
Molecular Formula
C23H32O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.291