ITCMDBv1
IngredientID 18911

Eupatoriopicrin

C20H26O6

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: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18911
Core Entity Id
24199
Source Entity Count
1
Preferred Name
Eupatoriopicrin
Name En
Pubchem Id
137705502
Smiles Canonical
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)C(=C)C(=O)O2
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
VWJYWGYJIDQUEG-DKDOXNMLSA-N
Inchi
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
Cas Id
Ob Score
76.7800
Mol Logp
1.9835
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Eupatoriopicrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatoriopicrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatoriopicrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupatoriopicrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eupatoriopicrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6856-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6856-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50194428
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50194428
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586769
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586769
Role
alias
Source
HERB_v2
Preferred
No
Name
C20H26O6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4937
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL221283
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL221283
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490011
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490011
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatoriopicrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatoriopicrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacra-1(10),4,11(13)-trien-12-oic acid, 6-beta,8-alpha-dihydroxy-, 12,6-lactone,4-hydroxy-2-(hydroxymethyl)crotonate
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N7572
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7572
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-71189
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
eupatoriopicrin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6856-01-5BDBM50194428BDBM50586769C20H26O6CHEBI:4937CHEMBL221283CHEMBL490011EupatoriopicrineGermacra-1(10),4,11(13)-trien-12-oic acid, 6-beta,8-alpha-dihydroxy-, 12,6-lactone,4-hydroxy-2-(hydroxymethyl)crotonateHY-N7572LS-71189[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026159
Tcmid
7592
Tcmsp
MOL000595
Sym Map
SMIT03153SMIT15358
Tcm Id
22615226164428
Pub Chem
1377055025281461
Tcmbank
TCMBANKIN016519
Etcm Ingredient
Eupatoriopicrin
Itcmdb Generated
ITX-INGREDIENT-F754AD46ECCB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1
Mol Wt
362.4220000000001
Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)C(=C)C(=O)O2
Mol Log P
1.9835
Version
v1,v2
In Ch Ikey
VWJYWGYJIDQUEG-DKDOXNMLSA-N
Ob Score
76.7876.7803345376.780335
Suppress
1
Num Hdonors
2
Drug Likeness
0.451
Num Hacceptors
6
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
Molecule Weight
362.46
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)C(=C)C(=O)O2
Herb Alias Names
6856-01-5CHEBI:4937EupatoriopicrineCHEMBL221283CHEMBL490011[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoateHY-N7572BDBM50194428BDBM50586769
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecule Formula
C20H26O7
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
4
Link Ingredient Id
3153.0
Fda Maximum Daily Dose (Fdamdd)
0.273
Quantitative Estimate Of Drug Likeness（Qed）
0.349