Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38980
- Core Entity Id
- 69442
- Source Entity Count
- 1
- Preferred Name
- (16r)-ent-3alpha-hydroxykauran-15-one
- Name En
- Pubchem Id
- 12040983
- Smiles Canonical
- CC1C2CCC3C4(CCC(C(C4CCC3(C2)C1=O)(C)C)O)C
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- WVRUDMJRXJVJFM-KORQSVFKSA-N
- Inchi
- InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14-,15+,16+,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H](C([C@H]4CC[C@]3(C2)C1=O)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2051
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(16R)-ent-3-alpha-Hydroxykauran-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(16r)-ent-3alpha-hydroxykauran-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(16r)-ent-3alpha-hydroxykauran-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(16R)-ent-3-alpha-Hydroxykauran-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001957
Tcmid
10277
Pub Chem
12040983
Etcm Ingredient
(16R)-ent-3-alpha-Hydroxykauran-15-one
Itcmdb Generated
ITX-INGREDIENT-59325521D990
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14-,15+,16+,19-,20-/m1/s1
Mol Wt
304.474
Mol Log P
4.205100000000004
In Ch Ikey
WVRUDMJRXJVJFM-KORQSVFKSA-N
Num Hdonors
1
Drug Likeness
0.728
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H](C([C@H]4CC[C@]3(C2)C1=O)(C)C)O)C
Canonical Smiles
CC1C2CCC3C4(CCC(C(C4CCC3(C2)C1=O)(C)C)O)C
Molecular Weight
304.240
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.728