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
- 18110
- Core Entity Id
- 23305
- Source Entity Count
- 1
- Preferred Name
- Ent-1alpha,14alpha-diacetoxy-7beta-hydroxykaur-16-en-15-one
- Name En
- Pubchem Id
- 53385862
- Smiles Canonical
- CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)OC(=O)C)C)(C)C
- Molecular Formula
- C24H34O6
- Molecular Weight
- 418.5300
- Inchikey
- KTLWEZXLZPIBMV-JANKEWDJSA-N
- Inchi
- InChI=1S/C24H34O6/c1-12-15-7-8-16-23(6)17(22(4,5)10-9-19(23)29-13(2)25)11-18(27)24(16,20(12)28)21(15)30-14(3)26/h15-19,21,27H,1,7-11H2,2-6H3/t15-,16-,17+,18+,19+,21-,23-,24?/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@@H](C3([C@@H](C2)O)C(=O)C4=C)OC(=O)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2084
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-1alpha,14alpha-diacetoxy-7beta-hydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ent-1alpha,14alpha-diacetoxy-7beta-hydroxykaur-16-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ent-1-alpha,14-alpha-Diacetoxy-7-beta-hydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
ent-1-alpha,14-alpha-Diacetoxy-7-beta-hydroxykaur-16-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025146
Tcmid
5305
Pub Chem
53385862
Etcm Ingredient
ent-1-alpha,14-alpha-Diacetoxy-7-beta-hydroxykaur-16-en-15-one
Itcmdb Generated
ITX-INGREDIENT-D94BDFAC2D08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O6/c1-12-15-7-8-16-23(6)17(22(4,5)10-9-19(23)29-13(2)25)11-18(27)24(16,20(12)28)21(15)30-14(3)26/h15-19,21,27H,1,7-11H2,2-6H3/t15-,16-,17+,18+,19+,21-,23-,24?/m0/s1
Mol Wt
418.5300000000003
Mol Log P
3.208400000000002
In Ch Ikey
KTLWEZXLZPIBMV-JANKEWDJSA-N
Num Hdonors
1
Drug Likeness
0.547
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@@H](C3([C@@H](C2)O)C(=O)C4=C)OC(=O)C)C)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)OC(=O)C)C)(C)C
Molecular Weight
418.240
Molecular Formula
C24H34O6
Molecular Formula
C24H34O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.547