ITCMDBv1
IngredientID 16737

Deoxyelephantopin

C19H20O6

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Relationship Network

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

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Herb: 5Ingredient: 1Reference: 4Target: 10Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16737
Core Entity Id
21773
Source Entity Count
1
Preferred Name
Deoxyelephantopin
Name En
Pubchem Id
38359583
Smiles Canonical
CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Molecular Formula
C19H20O6
Molecular Weight
344.3630
Inchikey
JMUOPRSXUVOHFE-GZZMZBIISA-N
Inchi
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Cas Id
29307-03-7
Ob Score
105.3198
Mol Logp
2.1640
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Deoxyelephantopin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxyelephantopin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxyelephantopin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxyelephantopin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxyelephantopin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29307-03-7
Role
alias
Source
HERB_v2
Preferred
No
Name
29307-03-7
Role
alias
Source
TCMBank
Preferred
No
Name
29307-03-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
38927-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
38927-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515406
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515406
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1662665
Role
alias
Source
TCMBank
Preferred
No
Name
C09388
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4409
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5272075
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5272075
Role
alias
Source
HERB_v2
Preferred
No
Name
ESD
Role
alias
Source
TCMBank
Preferred
No
Name
Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2585
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2585
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodeoxyelephantopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodeoxyelephantopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01030021
Role
alias
Source
TCMBank
Preferred
No
Name
LS-71188
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 259726
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19036253
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19036253
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
deoxyelephantopin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

29307-03-738927-54-7AKOS037515406BRN 1662665C09388CHEBI:4409CHEMBL5272075ESDGermacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-HY-N2585IsodeoxyelephantopinLMPR01030021LS-71188NSC 259726SCHEMBL19036253[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
29307-03-7
Herb
HBIN023361
Npass
NPC146043
Tcmid
5167
Tcmsp
MOL008210
Sym Map
SMIT09527SMIT14995
Tcm Id
1992219923223735006
Pub Chem
383595835281438535852760544176325056638142899904
Tcmbank
TCMBANKIN000069
Etcm Ingredient
Deoxyelephantopin
Itcmdb Generated
ITX-INGREDIENT-5C0DE6DA1F5C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1
Mol Wt
344.3630000000002
Cas Id
29307-03-7
Smiles
CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Mol Log P
2.164
Version
v1,v2
In Ch Ikey
JMUOPRSXUVOHFE-GZZMZBIISA-N
Ob Score
105.3197938105.319794105.32
Suppress
1
Num Hdonors
0
Drug Likeness
0.331
Num Hacceptors
6
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Molecule Weight
344.39
Canonical Smiles
CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Herb Alias Names
Isodeoxyelephantopin29307-03-7[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoateCHEBI:4409CHEMBL5272075SCHEMBL1903625338927-54-7HY-N2585AKOS037515406
Molecular Weight
344.130
Molecular Weight
344.36
Molecule Formula
C19H20O6
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Num Rotatable Bonds
2
Link Ingredient Id
9527.0
Fda Maximum Daily Dose (Fdamdd)
0.176
Quantitative Estimate Of Drug Likeness（Qed）
0.504