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
- 39084
- Core Entity Id
- 70501
- Source Entity Count
- 1
- Preferred Name
- 18-acetoxy-7alpha-hydroxykaur-16-en-15-one
- Name En
- Pubchem Id
- 101759421
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)C
- Molecular Formula
- C22H32O4
- Molecular Weight
- 360.4940
- Inchikey
- IYUCSYOUMNJQMK-PNNQKZSISA-N
- Inchi
- InChI=1S/C22H32O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-26-14(2)23)17(21)10-18(24)22(16,11-15)19(13)25/h15-18,24H,1,5-12H2,2-4H3/t15-,16-,17+,18-,20-,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(CCC[C@@]2([C@H]1C[C@H]([C@]34[C@@H]2CC[C@H](C3)C(=C)C4=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6684
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
18-Acetoxy-7-alpha-hydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-acetoxy-7alpha-hydroxykaur-16-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-acetoxy-7alpha-hydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
18-Acetoxy-7-alpha-hydroxykaur-16-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002086
Tcmid
222
Pub Chem
101759421
Etcm Ingredient
18-Acetoxy-7-alpha-hydroxykaur-16-en-15-one
Itcmdb Generated
ITX-INGREDIENT-FDA257756498
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-26-14(2)23)17(21)10-18(24)22(16,11-15)19(13)25/h15-18,24H,1,5-12H2,2-4H3/t15-,16-,17+,18-,20-,21+,22-/m1/s1
Mol Wt
360.4940000000002
Mol Log P
3.668400000000003
In Ch Ikey
IYUCSYOUMNJQMK-PNNQKZSISA-N
Num Hdonors
1
Drug Likeness
0.603
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC[C@]1(CCC[C@@]2([C@H]1C[C@H]([C@]34[C@@H]2CC[C@H](C3)C(=C)C4=O)O)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)C
Molecular Weight
360.230
Molecular Formula
C22H32O4
Molecular Formula
C22H32O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.603