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
- 3818
- Core Entity Id
- 7432
- Source Entity Count
- 1
- Preferred Name
- 3alpha,4alpha-epoxyrupicolin e
- Name En
- Pubchem Id
- 11233785
- Smiles Canonical
- CC(C)CC(=O)OC1CC(=C)C2(CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- VPTHCOKQTNDOOK-MGIDFPFASA-N
- Inchi
- InChI=1S/C20H26O6/c1-9(2)6-14(21)24-12-7-10(3)20(23)8-13-19(5,26-13)17(20)16-15(12)11(4)18(22)25-16/h9,12-13,15-17,23H,3-4,6-8H2,1-2,5H3/t12-,13+,15+,16-,17-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)CC(=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
- 1.9105
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,4-alpha-Epoxyrupicolin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha,4alpha-epoxyrupicolin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha,4alpha-epoxyrupicolin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL5203392
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5203392
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha,4-alpha-Epoxyrupicolin ECHEMBL5203392
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007922
Npass
NPC145445
Tcmid
7196
Pub Chem
11233785
Etcm Ingredient
3-alpha,4-alpha-Epoxyrupicolin E
Itcmdb Generated
ITX-INGREDIENT-F42140531013
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-9(2)6-14(21)24-12-7-10(3)20(23)8-13-19(5,26-13)17(20)16-15(12)11(4)18(22)25-16/h9,12-13,15-17,23H,3-4,6-8H2,1-2,5H3/t12-,13+,15+,16-,17-,19+,20+/m0/s1
Mol Wt
362.4220000000001
Mol Log P
1.9105
In Ch Ikey
VPTHCOKQTNDOOK-MGIDFPFASA-N
Num Hdonors
1
Drug Likeness
0.357
Num Hacceptors
6
Isomeric Smiles
CC(C)CC(=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)CC(=O)OC1CC(=C)C2(CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)O
Herb Alias Names
CHEMBL5203392
Molecular Weight
362.170
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.446
Quantitative Estimate Of Drug Likeness（Qed）
0.357