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
- 39306
- Core Entity Id
- 72455
- Source Entity Count
- 1
- Preferred Name
- 1beta,13,14-trihydroxy-8,11,13-podocarpatrien-7-one
- Name En
- Pubchem Id
- 9994384
- Smiles Canonical
- CC1(CCC(C2(C1CC(=O)C3=C2C=CC(=C3O)O)C)O)C
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- KJZGTFDEYKYJQJ-OGHNNQOOSA-N
- Inchi
- InChI=1S/C17H22O4/c1-16(2)7-6-13(20)17(3)9-4-5-10(18)15(21)14(9)11(19)8-12(16)17/h4-5,12-13,18,20-21H,6-8H2,1-3H3/t12-,13+,17+/m0/s1
- Isomeric Smiles
- C[C@]12[C@@H](CCC([C@@H]1CC(=O)C3=C2C=CC(=C3O)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7390
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta,13,14-trihydroxy-8,11,13-podocarpatrien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta,13,14-trihydroxy-8,11,13-podocarpatrien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002337
Tcmid
21823
Pub Chem
9994384
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O4/c1-16(2)7-6-13(20)17(3)9-4-5-10(18)15(21)14(9)11(19)8-12(16)17/h4-5,12-13,18,20-21H,6-8H2,1-3H3/t12-,13+,17+/m0/s1
Mol Wt
290.359
Mol Log P
2.739000000000002
In Ch Ikey
KJZGTFDEYKYJQJ-OGHNNQOOSA-N
Num Hdonors
3
Drug Likeness
0.642
Num Hacceptors
4
Isomeric Smiles
C[C@]12[C@@H](CCC([C@@H]1CC(=O)C3=C2C=CC(=C3O)O)(C)C)O
Canonical Smiles
CC1(CCC(C2(C1CC(=O)C3=C2C=CC(=C3O)O)C)O)C
Molecular Formula
C17H22O4
Num Rotatable Bonds
0