Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38860
- Core Entity Id
- 68451
- Source Entity Count
- 1
- Preferred Name
- (?)-16beta,17-epoxykauran-19-oicacid
- Name En
- Pubchem Id
- 101676173
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C5(C4)CO5)(C)C(=O)O
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- YDGXRSPFVBSYLM-INIPNLRTSA-N
- Inchi
- InChI=1S/C20H30O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-13(4-5-15(17)19)20(11-19)12-23-20/h13-15H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2529
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-16-beta,17-Epoxykauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-16beta,17-epoxykauran-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-16beta,17-epoxykauran-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-16-beta,17-Epoxykauran-19-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001816
Tcmid
7155
Pub Chem
101676173
Etcm Ingredient
(-)-16-beta,17-Epoxykauran-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-03614A60B0EE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-13(4-5-15(17)19)20(11-19)12-23-20/h13-15H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
Mol Wt
318.4570000000001
Mol Log P
4.252900000000003
In Ch Ikey
YDGXRSPFVBSYLM-INIPNLRTSA-N
Num Hdonors
1
Drug Likeness
0.735
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C5(C4)CO5)(C)C(=O)O
Molecular Weight
318.220
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.796
Quantitative Estimate Of Drug Likeness（Qed）
0.735