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
- 38794
- Core Entity Id
- 67978
- Source Entity Count
- 1
- Preferred Name
- 16,17-dihydroxy-16beta-(i)-kauran-19-oic acid
- Name En
- 16,17-Dihydroxy-16β-(i)-kauran-19-oic acid
- Pubchem Id
- 46233487
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)OC
- Molecular Formula
- C21H34O4
- Molecular Weight
- 350.4990
- Inchikey
- CZYWWRRSTIZTFL-SJIZYOMUSA-N
- Inchi
- InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2957
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16,17-dihydroxy-16beta-(i)-kauran-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16,17-dihydroxy-16beta-(i)-kauran-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16,17-dihydroxy-16beta-(i)-kauran-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL598159
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL598159
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL598159
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001746
Npass
NPC199965
Tcmid
30918
Pub Chem
46233487
Tcmbank
TCMBANKIN027693
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1
Mol Wt
350.4990000000001
Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)OC
Mol Log P
3.295700000000003
In Ch Ikey
CZYWWRRSTIZTFL-SJIZYOMUSA-N
Num Hdonors
2
Drug Likeness
0.75
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)OC
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)OC
Herb Alias Names
CHEMBL598159
Molecular Formula
C21H34O4
Molecular Formula
C21H34O4
Num Rotatable Bonds
2