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
- 3816
- Core Entity Id
- 7430
- Source Entity Count
- 1
- Preferred Name
- 3alpha,4alpha-epoxyrupicolin c
- Name En
- Pubchem Id
- 11175832
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C)C2(CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)O
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- KIIPATPYZGTRNR-ZKTNLPBASA-N
- Inchi
- InChI=1S/C20H24O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h6,12-16,23H,3-4,7-8H2,1-2,5H3/b9-6+/t12-,13+,14+,15-,16-,19+,20+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8306
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,4-alpha-Epoxyrupicolin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha,4alpha-epoxyrupicolin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha,4alpha-epoxyrupicolin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-alpha,4-alpha-Epoxyrupicolin C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007920
Tcmid
7194
Pub Chem
11175832
Etcm Ingredient
3-alpha,4-alpha-Epoxyrupicolin C
Itcmdb Generated
ITX-INGREDIENT-4451C663CE6C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h6,12-16,23H,3-4,7-8H2,1-2,5H3/b9-6+/t12-,13+,14+,15-,16-,19+,20+/m0/s1
Mol Wt
360.4060000000001
Mol Log P
1.8306
In Ch Ikey
KIIPATPYZGTRNR-ZKTNLPBASA-N
Num Hdonors
1
Drug Likeness
0.35
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C)C2(CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)O
Molecular Weight
360.160
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.658
Quantitative Estimate Of Drug Likeness（Qed）
0.350