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
- 38850
- Core Entity Id
- 68437
- Source Entity Count
- 1
- Preferred Name
- 16alpha-hydroxy-ent-kauran-19-oic acid
- Name En
- Pubchem Id
- 21123959
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(C4)(C)O)(C)C(=O)O
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- XJSSRXITQUJZLO-IOWKLJEMSA-N
- Inchi
- InChI=1S/C20H32O3/c1-17-8-4-9-18(2,16(21)22)14(17)7-10-20-11-13(5-6-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14+,15+,17-,18-,19-,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(C)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2349
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16alpha-hydroxy-ent-kauran-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16alpha-hydroxy-ent-kauran-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001806
Tcmid
37841
Pub Chem
21123959
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-17-8-4-9-18(2,16(21)22)14(17)7-10-20-11-13(5-6-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14+,15+,17-,18-,19-,20+/m0/s1
Mol Wt
320.473
Mol Log P
4.234900000000003
In Ch Ikey
XJSSRXITQUJZLO-IOWKLJEMSA-N
Num Hdonors
2
Drug Likeness
0.76
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(C)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(C)O)(C)C(=O)O
Molecular Formula
C20H32O3
Num Rotatable Bonds
1