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
- 18903
- Core Entity Id
- 24190
- Source Entity Count
- 1
- Preferred Name
- Eupatocunoxin
- Name En
- Pubchem Id
- 118701549
- Smiles Canonical
- CC1C(O1)(C)C(=O)OC2C(C3C(C=C(C(CC=C2C)OC(=O)C)C)OC(=O)C3=C)O
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- UZTYOOVAPGOQDZ-FJQRKXEXSA-N
- Inchi
- InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7+,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@](O1)(C)C(=O)OC\2C([C@@H]3[C@@H](/C=C(\[C@H](C/C=C2\C)OC(=O)C)/C)OC(=O)C3=C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7623
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatocunoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatocunoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupatocunoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
39204-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
39204-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09439
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09439
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4934
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4934
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106565
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106565
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
39204-36-9C09439CHEBI:4934Q27106565[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026148
Tcmid
7584
Tcm Id
226104433
Pub Chem
1187015495281459
Tcmbank
TCMBANKIN032848
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7+,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1
Mol Wt
420.4580000000003
Smiles
CC1C(O1)(C)C(=O)OC2C(C3C(C=C(C(CC=C2C)OC(=O)C)C)OC(=O)C3=C)O
Mol Log P
1.7623
In Ch Ikey
UZTYOOVAPGOQDZ-FJQRKXEXSA-N
Num Hdonors
1
Drug Likeness
0.242
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1[C@](O1)(C)C(=O)OC\2C([C@@H]3[C@@H](/C=C(\[C@H](C/C=C2\C)OC(=O)C)/C)OC(=O)C3=C)O
Canonical Smiles
CC1C(O1)(C)C(=O)OC2C(C3C(C=C(C(CC=C2C)OC(=O)C)C)OC(=O)C3=C)O
Herb Alias Names
[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate39204-36-9C09439CHEBI:4934Q27106565
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
3