ITCMDBv1
IngredientID 28570

Onopordopicrin

C19H24O6

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28570
Core Entity Id
34941
Source Entity Count
1
Preferred Name
Onopordopicrin
Name En
Pubchem Id
138404375
Smiles Canonical
CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO
Molecular Formula
C19H24O6
Molecular Weight
348.3950
Inchikey
NOZAJYKZMCFNFG-DGKKXOEVSA-N
Inchi
InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1
Isomeric Smiles
C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO
Cas Id
Ob Score
Mol Logp
1.5934
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Onopordopicrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onopordopicrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onopordopicrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
onopordopicrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19889-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19889-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6E,10Z,11aR*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6E,10Z,11aR*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50433442
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50433442
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K13623064-001-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K13623064-001-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522604
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522604
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169123-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169123-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

19889-00-02-Propenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6E,10Z,11aR*))-BDBM50433442BRD-K13623064-001-01-0CHEMBL522604NCGC00169123-01[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038171
Tcmid
16109
Tcm Id
23532
Pub Chem
1384043756440861
Tcmbank
TCMBANKIN002962
Etcm Ingredient
Onopordopicrin
Itcmdb Generated
ITX-INGREDIENT-27066942B0F4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1
Mol Wt
348.3950000000001
Smiles
CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO
Mol Log P
1.5934
In Ch Ikey
NOZAJYKZMCFNFG-DGKKXOEVSA-N
Num Hdonors
2
Drug Likeness
0.455
Num Hacceptors
6
Isomeric Smiles
C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO
Canonical Smiles
CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO
Herb Alias Names
[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate19889-00-0CHEMBL522604BDBM50433442NCGC00169123-01BRD-K13623064-001-01-02-Propenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6E,10Z,11aR*))-
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.786
Quantitative Estimate Of Drug Likeness（Qed）
0.455