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
- 28152
- Core Entity Id
- 34476
- Source Entity Count
- 1
- Preferred Name
- Obtusanal a
- Name En
- Pubchem Id
- 101730588
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C(C3CC2(C(C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C24H30O6
- Molecular Weight
- 414.4980
- Inchikey
- WPFFFCFKBSDSFI-DSGPKBMISA-N
- Inchi
- InChI=1S/C24H30O6/c1-12(2)15-8-16-18(9-19(15)29-13(3)26)24(7)10-17(21(16)30-14(4)27)22(28)23(5,6)20(24)11-25/h8-9,11-12,17,20-21H,10H2,1-7H3/t17-,20-,21?,24+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C([C@@H]3C[C@]2([C@H](C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0411
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusanal A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obtusanal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusanal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
obtusanal a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037667
Tcmid
15887
Pub Chem
101730588
Tcmbank
TCMBANKIN049798
Etcm Ingredient
Obtusanal A
Itcmdb Generated
ITX-INGREDIENT-20033EEBE136
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O6/c1-12(2)15-8-16-18(9-19(15)29-13(3)26)24(7)10-17(21(16)30-14(4)27)22(28)23(5,6)20(24)11-25/h8-9,11-12,17,20-21H,10H2,1-7H3/t17-,20-,21?,24+/m0/s1
Mol Wt
414.4980000000002
Smiles
CC(C)C1=C(C=C2C(=C1)C(C3CC2(C(C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
Mol Log P
4.041100000000004
In Ch Ikey
WPFFFCFKBSDSFI-DSGPKBMISA-N
Mol2 Path
/TCM_database/2007_3d_all/15896.mol2
Reference
4298
Num Hdonors
0
Drug Likeness
0.42
Num Hacceptors
6
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C([C@@H]3C[C@]2([C@H](C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C(C3CC2(C(C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
Molecular Weight
414.200
Molecular Weight
414.5 g/mol
Molecular Formula
C24H30O6
Molecular Formula
C24H30O6
Molecular Formula
C24H30O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.827
Quantitative Estimate Of Drug Likeness（Qed）
0.420