Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38846
- Core Entity Id
- 68433
- Source Entity Count
- 1
- Preferred Name
- 16alphah,17-isovalerate-ent-kauran-19-oicacid
- Name En
- Pubchem Id
- 44411588
- Smiles Canonical
- CC(C)CC(=O)OCC1CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C
- Molecular Formula
- C25H40O4
- Molecular Weight
- 404.5910
- Inchikey
- ZOILZTWSQHWPGH-SLLFEXPVSA-N
- Inchi
- InChI=1S/C25H40O4/c1-16(2)12-21(26)29-15-18-14-25-11-8-19-23(3,20(25)7-6-17(18)13-25)9-5-10-24(19,4)22(27)28/h16-20H,5-15H2,1-4H3,(H,27,28)/t17-,18-,19?,20?,23-,24-,25+/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)OC[C@H]1C[C@@]23CCC4[C@](C2CC[C@@H]1C3)(CCC[C@@]4(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6894
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-alphaH,17-Isovalerate-ent-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16alphah,17-isovalerate-ent-kauran-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16alphah,17-isovalerate-ent-kauran-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50184543
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50184543
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2373418
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2373418
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL379581
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL379581
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD179369
Role
alias
Source
HERB_v2
Preferred
No
Name
PD179369
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16-alphaH,17-Isovalerate-ent-kauran-19-oic acid16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acidBDBM50184543CHEMBL2373418CHEMBL379581PD179369
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001802
Tcmid
11750
Pub Chem
44411588
Etcm Ingredient
16-alphaH,17-Isovalerate-ent-kauran-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-CDEAE22AD6F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H40O4/c1-16(2)12-21(26)29-15-18-14-25-11-8-19-23(3,20(25)7-6-17(18)13-25)9-5-10-24(19,4)22(27)28/h16-20H,5-15H2,1-4H3,(H,27,28)/t17-,18-,19?,20?,23-,24-,25+/m1/s1
Mol Wt
404.5910000000002
Mol Log P
5.689400000000006
In Ch Ikey
ZOILZTWSQHWPGH-SLLFEXPVSA-N
Num Hdonors
1
Drug Likeness
0.598
Num Hacceptors
3
Isomeric Smiles
CC(C)CC(=O)OC[C@H]1C[C@@]23CCC4[C@](C2CC[C@@H]1C3)(CCC[C@@]4(C)C(=O)O)C
Canonical Smiles
CC(C)CC(=O)OCC1CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C
Herb Alias Names
16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acidCHEMBL379581CHEMBL2373418BDBM50184543PD179369
Molecular Weight
404.290
Molecular Formula
C25H40O4
Molecular Formula
C25H40O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.542
Quantitative Estimate Of Drug Likeness（Qed）
0.598