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
- 38835
- Core Entity Id
- 68392
- Source Entity Count
- 1
- Preferred Name
- 16alpha,17-dihydroxy-ent-kauran-19-al
- Name En
- Pubchem Id
- 60155656
- Smiles Canonical
- CC1(C(CCC2(C1CC(=O)C34C2CCC(C3)C(=C4)CO)C)O)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- OJYBDFXGRSPVDL-IYBANBFZSA-N
- Inchi
- InChI=1S/C20H30O3/c1-18(2)15-8-17(23)20-9-12(13(10-20)11-21)4-5-14(20)19(15,3)7-6-16(18)22/h10,12,14-16,21-22H,4-9,11H2,1-3H3/t12-,14+,15-,16-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H](C([C@H]1CC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0976
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16alpha,17-dihydroxy-ent-kauran-19-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16alpha,17-dihydroxy-ent-kauran-19-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001790
Tcmid
5928
Pub Chem
60155656
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-18(2)15-8-17(23)20-9-12(13(10-20)11-21)4-5-14(20)19(15,3)7-6-16(18)22/h10,12,14-16,21-22H,4-9,11H2,1-3H3/t12-,14+,15-,16-,19+,20-/m1/s1
Mol Wt
318.457
Mol Log P
3.097600000000002
In Ch Ikey
OJYBDFXGRSPVDL-IYBANBFZSA-N
Num Hdonors
2
Drug Likeness
0.731
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@H](C([C@H]1CC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C)O
Canonical Smiles
CC1(C(CCC2(C1CC(=O)C34C2CCC(C3)C(=C4)CO)C)O)C
Molecular Formula
C20H30O3
Num Rotatable Bonds
1