Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4017
- Core Entity Id
- 7652
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxy-12,19-dioxo-13(18)-oleanene
- Name En
- Pubchem Id
- 11306526
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4=C5C(=O)C(CCC5(CCC43C)C)(C)C)C)C
- Molecular Formula
- C32H48O4
- Molecular Weight
- 496.7320
- Inchikey
- UBRSSGIFIWILOJ-HVURVZKQSA-N
- Inchi
- InChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3/t21-,22+,23-,29+,30-,31+,32+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)C4=C5C(=O)C(CC[C@@]5(CC[C@]43C)C)(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2418
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta-Acetoxy-12,19-dioxo-13(18)-oleanene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-acetoxy-12,19-dioxo-13(18)-oleanene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxy-12,19-dioxo-13(18)-oleanene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-beta-Acetoxy-12,19-dioxo-13(18)-oleanene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008126
Tcmid
174
Pub Chem
11306526
Etcm Ingredient
3-beta-Acetoxy-12,19-dioxo-13(18)-oleanene
Itcmdb Generated
ITX-INGREDIENT-8D23082B840A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3/t21-,22+,23-,29+,30-,31+,32+/m0/s1
Mol Wt
496.7320000000004
Mol Log P
7.241800000000008
In Ch Ikey
UBRSSGIFIWILOJ-HVURVZKQSA-N
Num Hdonors
0
Drug Likeness
0.359
Num Hacceptors
4
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)C4=C5C(=O)C(CC[C@@]5(CC[C@]43C)C)(C)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4=C5C(=O)C(CCC5(CCC43C)C)(C)C)C)C
Molecular Weight
496.360
Molecular Formula
C32H48O4
Molecular Formula
C32H48O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.359