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
- 52551
- Core Entity Id
- 95562
- Source Entity Count
- 1
- Preferred Name
- 3α,4α-epoxyrupicolin d
- Name En
- Pubchem Id
- 85421236
- Smiles Canonical
- C=C1C(=O)OC2C1C(OC(=O)C(C)CC)CC(=C)C1(O)CC3OC3(C)C21
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.1700
- Inchikey
- YDDMIPQMUZGAHW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H26O6/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/h9,12-16,23H,3-4,6-8H2,1-2,5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8000
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 85.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3α,4α-Epoxyrupicolin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3α,4α-epoxyrupicolin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN046386
Etcm Ingredient
3α,4α-Epoxyrupicolin D
Itcmdb Generated
ITX-INGREDIENT-0141E6E76C77
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CCC(C)C(=O)OC1CC(=C)C2(CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)O
Mol2 Path
/TCM_database/2007_3d_all/07196.mol2
Reference
3837
Molecular Weight
362.170
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.357