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
- 39083
- Core Entity Id
- 70491
- Source Entity Count
- 1
- Preferred Name
- 18-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
- Name En
- Pubchem Id
- 101759424
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)C
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- NNZOHPKQHVWRAS-CRQULCKHSA-N
- Inchi
- InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15+,16-,17+,19+,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(CCC[C@@]2([C@H]1C[C@H]([C@]34[C@@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6392
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
18-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-acetoxy-7alpha,14beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
18-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002085
Tcmid
173
Pub Chem
101759424
Etcm Ingredient
18-Acetoxy-7-alpha,14-beta-dihydroxykaur-16-en-15-one
Itcmdb Generated
ITX-INGREDIENT-E45795F3E398
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15+,16-,17+,19+,20+,21-,22-/m0/s1
Mol Wt
376.4930000000002
Mol Log P
2.639200000000001
In Ch Ikey
NNZOHPKQHVWRAS-CRQULCKHSA-N
Num Hdonors
2
Drug Likeness
0.572
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC[C@]1(CCC[C@@]2([C@H]1C[C@H]([C@]34[C@@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)C
Molecular Weight
376.220
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.572