Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38124
- Core Entity Id
- 62038
- Source Entity Count
- 1
- Preferred Name
- 12-o-benzoylisolineolone
- Name En
- Pubchem Id
- 9982084
- Smiles Canonical
- CC(=O)C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O
- Molecular Formula
- C28H36O6
- Molecular Weight
- 468.5900
- Inchikey
- QYGCNWGDTWSRCZ-XYCCFREGSA-N
- Inchi
- InChI=1S/C28H36O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21-,22+,23+,25-,26-,27-,28+/m0/s1
- Isomeric Smiles
- CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5806
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Benzoylisolineolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-o-benzoylisolineolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-benzoylisolineolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-benzoylisolineolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000925
Npass
NPC181392
Tcmid
2246
Pub Chem
9982084
Tcmbank
TCMBANKIN012974
Etcm Ingredient
12-O-Benzoylisolineolone
Itcmdb Generated
ITX-INGREDIENT-66226271BB49
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21-,22+,23+,25-,26-,27-,28+/m0/s1
Mol Wt
468.5900000000001
Smiles
CC(=O)C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O
Mol Log P
3.580600000000003
In Ch Ikey
QYGCNWGDTWSRCZ-XYCCFREGSA-N
Num Hdonors
3
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O
Canonical Smiles
CC(=O)C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O
Molecular Weight
468.250
Molecular Formula
C28H36O6
Molecular Formula
C28H36O6
Molecular Formula
C28H36O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.463