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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
- 28633
- Core Entity Id
- 35011
- Source Entity Count
- 1
- Preferred Name
- Oreskaurin a
- Name En
- Pubchem Id
- 101735664
- Smiles Canonical
- CC(=O)OC1C2C(CCC(C23COC(=O)C45C3C(CC(C4)C(=C)C5=O)O)O)(CO1)C
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- XESCNAZYJNKEGK-WSNWWDQLSA-N
- Inchi
- InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)26)19(27)29-9-22(15)14(25)4-5-20(3)8-28-18(16(20)22)30-11(2)23/h12-16,18,24-25H,1,4-9H2,2-3H3/t12-,13-,14-,15-,16-,18-,20+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]2[C@@](CC[C@H]([C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)O)(CO1)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7386
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oreskaurin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oreskaurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oreskaurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oreskaurin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro(1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-1-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
720666-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
720666-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro(1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-1-yl) acetate720666-97-7[(1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038249
Tcmid
16166
Pub Chem
101735664643551
Tcmbank
TCMBANKIN050090
Etcm Ingredient
Oreskaurin A
Itcmdb Generated
ITX-INGREDIENT-78DB3E278B82
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)26)19(27)29-9-22(15)14(25)4-5-20(3)8-28-18(16(20)22)30-11(2)23/h12-16,18,24-25H,1,4-9H2,2-3H3/t12-,13-,14-,15-,16-,18-,20+,21+,22+/m1/s1
Mol Wt
420.4580000000003
Smiles
CC(=O)OC1C2C(CCC(C23COC(=O)C45C3C(CC(C4)C(=C)C5=O)O)O)(CO1)C
Mol Log P
0.7385999999999996
In Ch Ikey
XESCNAZYJNKEGK-WSNWWDQLSA-N
Mol2 Path
/TCM_database/2007_3d_all/16176.mol2
Reference
3808
Num Hdonors
2
Drug Likeness
0.362
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]2[C@@](CC[C@H]([C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)O)(CO1)C
Canonical Smiles
CC(=O)OC1C2C(CCC(C23COC(=O)C45C3C(CC(C4)C(=C)C5=O)O)O)(CO1)C
Herb Alias Names
((1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro(1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-1-yl) acetate[(1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate720666-97-7
Molecular Weight
420.180
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.362