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
- 18149
- Core Entity Id
- 23348
- Source Entity Count
- 1
- Preferred Name
- Ent-kauran-16beta,17,18-triol
- Name En
- Pubchem Id
- 101625119
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)CO
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.4890
- Inchikey
- VAKACABDOYKFHJ-JLPZLSSXSA-N
- Inchi
- InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.1150
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-kauran-16beta,17,18-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-kauran-16beta,17,18-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025197
Tcmid
12171
Pub Chem
101625119
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+/m1/s1
Mol Wt
322.489
Mol Log P
3.115000000000003
In Ch Ikey
VAKACABDOYKFHJ-JLPZLSSXSA-N
Num Hdonors
3
Drug Likeness
0.732
Num Hacceptors
3
Isomeric Smiles
C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)CO
Molecular Formula
C20H34O3
Num Rotatable Bonds
2