ITCMDBv1
IngredientID 17742

(e)-3-[4-hydroxy-3-[(e)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid

C19H24O4

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: 1Links: 5
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17742
Core Entity Id
22893
Source Entity Count
1
Preferred Name
(e)-3-[4-hydroxy-3-[(e)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid
Name En
Pubchem Id
6439717
Smiles Canonical
CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)CO)O)C
Molecular Formula
C19H24O4
Molecular Weight
316.3970
Inchikey
HEFPIIHDRLNTDN-JBFPSKHUSA-N
Inchi
InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(\C)/CO)O)C
Cas Id
85819-52-9
Ob Score
23.7629
Mol Logp
3.4798
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
7
Drug Likeness
0.5310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(E)-3-[4-Hydroxy-3-[(E)-4-Hydroxy-3-Methyl-But-2-Enyl]-5-(3-Methylbut-2-Enyl)Phenyl]Acrylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-3-[4-hydroxy-3-[(e)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-3-[4-hydroxy-3-[(e)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
85819-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
85819-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C17789
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17789
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81341
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4855416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4855416
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillartemisin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Capillartemisin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316451
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316451
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23742688
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23742688
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid;capillartemisin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,E)-85819-52-9C17789CHEBI:81341CHEMBL4855416Capillartemisin ADTXSID101316451SCHEMBL23742688(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid;capillartemisin a(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
85819-52-9
Herb
HBIN024673HBIN019655
Npass
NPC302890
Tcmid
246393119
Tcmsp
MOL008048
Sym Map
SMIT02223SMIT09382
Tcm Id
59105911
Pub Chem
6439717
Tcmbank
TCMBANKIN058769
Etcm Ingredient
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid
Itcmdb Generated
ITX-INGREDIENT-CC828B0E2A02

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+
Mol Wt
316.397
Cas Id
85819-52-9
Smiles
CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)CO)O)C
Mol Log P
3.479800000000002
Version
v1,v2
In Ch Ikey
HEFPIIHDRLNTDN-JBFPSKHUSA-N
Ob Score
23.7629306223.763
Suppress
0
Num Hdonors
3
Drug Likeness
0.531
Num Hacceptors
3
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(\C)/CO)O)C
Molecule Weight
316.43
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)CO)O)C
Herb Alias Names
Capillartemisin A85819-52-9(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,E)-(E)-3-(4-hydroxy-3-((E)-4-hydroxy-3-methylbut-2-enyl)-5-(3-methylbut-2-enyl)phenyl)prop-2-enoic acidCHEMBL4855416SCHEMBL23742688CHEBI:81341DTXSID101316451C17789
Molecular Weight
316.170
Molecular Weight
316.39
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.531