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
- 5358
- Core Entity Id
- 9144
- Source Entity Count
- 1
- Preferred Name
- (3s*,6r*)-4,7-epoxy-6-deoxypseudoanisatin
- Name En
- Pubchem Id
- 10869747
- Smiles Canonical
- CC1CC(C23C14CC(=O)OCC2(C(C(C4)(O3)O)C)C)O
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- RTLVPDMQZGDKSX-BGULFMQYSA-N
- Inchi
- InChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@]23[C@]14CC(=O)OC[C@]2([C@H]([C@](C4)(O3)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8241
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S*,6R*)-4,7-Epoxy-6-deoxypseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s*,6r*)-4,7-epoxy-6-deoxypseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s*,6r*)-4,7-epoxy-6-deoxypseudoanisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s*,6r*)-4,7-epoxy-6-deoxypseudoanisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL517394
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517394
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL517394
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009682
Npass
NPC3556
Tcmid
7067
Pub Chem
10869747
Tcmbank
TCMBANKIN038915
Etcm Ingredient
(3S*,6R*)-4,7-Epoxy-6-deoxypseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-D16C27DB3D1E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m1/s1
Mol Wt
282.336
Smiles
CC1CC(C23C14CC(=O)OCC2(C(C(C4)(O3)O)C)C)O
Mol Log P
0.8241
In Ch Ikey
RTLVPDMQZGDKSX-BGULFMQYSA-N
Mol2 Path
/TCM_database/2007_3d_all/07068.mol2
Reference
4697
Num Hdonors
2
Drug Likeness
0.643
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]23[C@]14CC(=O)OC[C@]2([C@H]([C@](C4)(O3)O)C)C)O
Canonical Smiles
CC1CC(C23C14CC(=O)OCC2(C(C(C4)(O3)O)C)C)O
Herb Alias Names
CHEMBL517394
Molecular Weight
284.130
Molecular Formula
C14H20O6
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.630