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
- 38189
- Core Entity Id
- 62583
- Source Entity Count
- 1
- Preferred Name
- 13,16alpha,17-trihydroxy-ent-9(11)-kauren-19-oicacid
- Name En
- Pubchem Id
- 92836087
- Smiles Canonical
- CC12CCC3C45CCC(CC4(CCC3(C1CCC2C(=O)O)OC5)O)O
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- MAUIYISYPHUCFP-OTDZKKNLSA-N
- Inchi
- InChI=1S/C20H30O5/c1-17-6-5-15-18-7-4-12(21)10-19(18,24)8-9-20(15,25-11-18)14(17)3-2-13(17)16(22)23/h12-15,21,24H,2-11H2,1H3,(H,22,23)/t12-,13-,14-,15-,17-,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]3[C@@]45CC[C@H](C[C@]4(CC[C@]3([C@@H]1CC[C@@H]2C(=O)O)OC5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3386
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13,16alpha,17-trihydroxy-ent-9(11)-kauren-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13,16alpha,17-trihydroxy-ent-9(11)-kauren-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001002
Tcmid
21741
Pub Chem
92836087
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-17-6-5-15-18-7-4-12(21)10-19(18,24)8-9-20(15,25-11-18)14(17)3-2-13(17)16(22)23/h12-15,21,24H,2-11H2,1H3,(H,22,23)/t12-,13-,14-,15-,17-,18+,19+,20-/m1/s1
Mol Wt
350.455
Mol Log P
2.3386
In Ch Ikey
MAUIYISYPHUCFP-OTDZKKNLSA-N
Num Hdonors
3
Drug Likeness
0.676
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H]3[C@@]45CC[C@H](C[C@]4(CC[C@]3([C@@H]1CC[C@@H]2C(=O)O)OC5)O)O
Canonical Smiles
CC12CCC3C45CCC(CC4(CCC3(C1CCC2C(=O)O)OC5)O)O
Molecular Formula
C20H30O5
Num Rotatable Bonds
1