ITCMDBv1
IngredientID 18056

Enhydrin

C23H28O10

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18056
Core Entity Id
23246
Source Entity Count
1
Preferred Name
Enhydrin
Name En
Pubchem Id
146014731
Smiles Canonical
CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C
Molecular Formula
C23H28O10
Molecular Weight
464.4670
Inchikey
VCBNPTWPJQLHQN-FQAPAZNFSA-N
Inchi
InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
Isomeric Smiles
C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C
Cas Id
33880-85-2
Ob Score
40.5630
Mol Logp
1.1558
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.2580
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Enhydrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enhydrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enhydrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enhydrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enhydrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
33880-85-2
Role
alias
Source
HERB_v2
Preferred
No
Name
33880-85-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50377905
Role
alias
Source
TCMBank
Preferred
No
Name
C09405
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09405
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL206765
Role
alias
Source
TCMBank
Preferred
No
Name
D0J7XB
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106482
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106482
Role
alias
Source
itcmdb_public
Preferred
No
Name
enhydrin
Role
alias
Source
TCMBank
Preferred
No
Name
enhydrine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

33880-85-2BDBM50377905C09405CHEMBL206765D0J7XBMethyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylateQ27106482enhydrine

Cross References

Trusted external identifiers retained for this final record.

Cas
33880-85-2
Herb
HBIN025091
Tcmid
6801
Tcmsp
MOL013119
Sym Map
SMIT13814SMIT15244
Tcm Id
1999119992225264623
Pub Chem
146014731443982744440957052814415377450
Tcmbank
TCMBANKIN006223
Etcm Ingredient
Enhydrin
Itcmdb Generated
ITX-INGREDIENT-13D56B2152F6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
Mol Wt
464.4670000000003
Cas Id
33880-85-2
Smiles
CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C
Mol Log P
1.1558
Version
v1,v2
In Ch Ikey
VCBNPTWPJQLHQN-FQAPAZNFSA-N
Ob Score
40.5629936940.56299440.563
Suppress
1
Num Hdonors
0
Drug Likeness
0.258
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C
Molecule Weight
464.51
Canonical Smiles
CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C
Herb Alias Names
33880-85-2Methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylateC09405Q27106482
Molecular Weight
464.170
Molecular Weight
464.46
Molecule Formula
C23H28O10
Molecular Formula
C23H28O10
Molecular Formula
C23H28O10
Molecular Formula
C23H28O10
Num Rotatable Bonds
4
Link Ingredient Id
13814.0
Fda Maximum Daily Dose (Fdamdd)
0.861
Quantitative Estimate Of Drug Likeness（Qed）
0.258