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
- 38692
- Core Entity Id
- 67051
- Source Entity Count
- 1
- Preferred Name
- 15beta,16beta-epoxy-17-hydroxy-ent-kauran-19-oic acid
- Name En
- Pubchem Id
- 101635460
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C5(C4O5)CO)(C)C(=O)O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- VUKHFRDPHIDEAW-HTWSAMNKSA-N
- Inchi
- InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)13(17)6-9-19-10-12(4-5-14(17)19)20(11-21)15(19)24-20/h12-15,21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,17-,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)CO)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2237
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15beta,16beta-epoxy-17-hydroxy-ent-kauran-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15beta,16beta-epoxy-17-hydroxy-ent-kauran-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3358081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3358081
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3358081
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001625
Tcmid
42378
Pub Chem
101635460
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)13(17)6-9-19-10-12(4-5-14(17)19)20(11-21)15(19)24-20/h12-15,21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,17-,18-,19-,20+/m1/s1
Mol Wt
334.4560000000001
Mol Log P
3.223700000000001
In Ch Ikey
VUKHFRDPHIDEAW-HTWSAMNKSA-N
Num Hdonors
2
Drug Likeness
0.761
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)CO)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C5(C4O5)CO)(C)C(=O)O
Herb Alias Names
CHEMBL3358081
Molecular Formula
C20H30O4
Num Rotatable Bonds
2