IngredientID 39309
1beta,14-dihydroxy-13-methoxy-8,11,13-podocar-patriene-2,7-dione
C18H22O5
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39309
- Core Entity Id
- 72477
- Source Entity Count
- 1
- Preferred Name
- 1beta,14-dihydroxy-13-methoxy-8,11,13-podocar-patriene-2,7-dione
- Name En
- Pubchem Id
- 11012586
- Smiles Canonical
- CC1(CC(=O)C(C2(C1CC(=O)C3=C2C=CC(=C3O)OC)C)O)C
- Molecular Formula
- C18H22O5
- Molecular Weight
- 318.3690
- Inchikey
- YOJJQHGCGXQVOY-FDQGKXFDSA-N
- Inchi
- InChI=1S/C18H22O5/c1-17(2)8-11(20)16(22)18(3)9-5-6-12(23-4)15(21)14(9)10(19)7-13(17)18/h5-6,13,16,21-22H,7-8H2,1-4H3/t13-,16+,18+/m0/s1
- Isomeric Smiles
- C[C@]12[C@@H](CC(=O)C3=C1C=CC(=C3O)OC)C(CC(=O)[C@H]2O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2210
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta,14-Dihydroxy-13-methoxy-8,11,13-podocarpatriene-2,7-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,14-dihydroxy-13-methoxy-8,11,13-podocar-patriene-2,7-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,14-dihydroxy-13-methoxy-8,11,13-podocar-patriene-2,7-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-beta,14-Dihydroxy-13-methoxy-8,11,13-podocarpatriene-2,7-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002340
Npass
NPC218290
Tcmid
5998
Pub Chem
11012586
Etcm Ingredient
1-beta,14-Dihydroxy-13-methoxy-8,11,13-podocarpatriene-2,7-dione
Itcmdb Generated
ITX-INGREDIENT-A81ED03102C4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O5/c1-17(2)8-11(20)16(22)18(3)9-5-6-12(23-4)15(21)14(9)10(19)7-13(17)18/h5-6,13,16,21-22H,7-8H2,1-4H3/t13-,16+,18+/m0/s1
Mol Wt
318.369
Mol Log P
2.221
In Ch Ikey
YOJJQHGCGXQVOY-FDQGKXFDSA-N
Num Hdonors
2
Drug Likeness
0.829
Num Hacceptors
5
Isomeric Smiles
C[C@]12[C@@H](CC(=O)C3=C1C=CC(=C3O)OC)C(CC(=O)[C@H]2O)(C)C
Canonical Smiles
CC1(CC(=O)C(C2(C1CC(=O)C3=C2C=CC(=C3O)OC)C)O)C
Molecular Weight
318.150
Molecular Formula
C18H22O5
Molecular Formula
C18H22O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.611
Quantitative Estimate Of Drug Likeness（Qed）
0.829