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
- 18067
- Core Entity Id
- 23258
- Source Entity Count
- 1
- Preferred Name
- Ent-11alpha,18-diacetoxy-7beta-hydroxykaur-16-en-15-one
- Name En
- Pubchem Id
- 11270060
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)C(=C)C4=O)OC(=O)C)O)C)C
- Molecular Formula
- C24H34O6
- Molecular Weight
- 418.5300
- Inchikey
- QNEZSDDLINHAAS-RRXKTBBCSA-N
- Inchi
- InChI=1S/C24H34O6/c1-13-16-9-17(30-15(3)26)20-23(5)8-6-7-22(4,12-29-14(2)25)18(23)10-19(27)24(20,11-16)21(13)28/h16-20,27H,1,6-12H2,2-5H3/t16-,17+,18-,19-,20+,22-,23-,24+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)OC(=O)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2100
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-11alpha,18-diacetoxy-7beta-hydroxykaur-16-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-11alpha,18-diacetoxy-7beta-hydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ent-11-alpha,18-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-11-alpha,18-Diacetoxy-7-beta-hydroxykaur-16-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025102
Tcmid
5306
Pub Chem
11270060
Etcm Ingredient
ent-11-alpha,18-Diacetoxy-7-beta-hydroxykaur-16-en-15-one
Itcmdb Generated
ITX-INGREDIENT-EED6641997BA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O6/c1-13-16-9-17(30-15(3)26)20-23(5)8-6-7-22(4,12-29-14(2)25)18(23)10-19(27)24(20,11-16)21(13)28/h16-20,27H,1,6-12H2,2-5H3/t16-,17+,18-,19-,20+,22-,23-,24+/m1/s1
Mol Wt
418.5300000000003
Mol Log P
3.210000000000002
In Ch Ikey
QNEZSDDLINHAAS-RRXKTBBCSA-N
Num Hdonors
1
Drug Likeness
0.559
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)OC(=O)C)O)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)C(=C)C4=O)OC(=O)C)O)C)C
Molecular Weight
418.240
Molecular Formula
C24H34O6
Molecular Formula
C24H34O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.559