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3,4-dihydroxyhydrocinnamic acid
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | OC(=O)CCc1ccc(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) |
| InChIKey | DZAUWHJDUNRCTF-UHFFFAOYSA-N |
| Formula | C9H10O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 182.18 |
| Rotatable Bonds | 3 |
| TPSA | 77.76 |
| LogP | 1.11 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 182.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cassia absus | Leguminosae/Fabaceae | Plantae | 592576 |
Showing of synonyms
3,4-dihydroxyhydrocinnamic acid
Dihydrocaffeic acid
1078-61-1
3-(3,4-Dihydroxyphenyl)propionic acid
3,4-Dihydroxyphenylpropionic acid
Benzenepropanoic acid, 3,4-dihydroxy-
3,4-Dihydroxybenzenepropanoic acid
Hydrocinnamic acid, 3,4-dihydroxy-
Dihydrocafeate
MSW0228VUB
EINECS 214-083-8
NSC 407275
NSC-407275
NSC-624007
BRN 2213449
3-(3,4-dihydroxyphenyl) propionic acid
DTXSID40221919
3-10-00-01517 (Beilstein Handbook Reference)
DTXCID20144410
Benzenepropanoic acid, 3,4-dihydroxy-(9CI)
214-083-8
3-(3,4-Dihydroxyphenyl)propanoic acid
Hydrocaffeic acid
3,4-Dihydroxybenzenepropionic acid
HYKOP
3,4-Dihydroxy-benzenepropanoic acid
3,4-Dihydroxydihydrocinnamic acid
MFCD00002776
3,4-dihydroxyhydrocinnamate
CHEBI:48400
Hydrocaffeate
NSC624007
NSC 624007
71693-95-3
3,4-Dihydroxy-beta-phenylpropionic acid
3,4-Dihydroxyphenylpropanoate
Dihydrocaffeate
3-(3,4-DIHYDROXYPHENYL)PROPIONICACID
Bmse000680
UNII-MSW0228VUB
3,4-Dihydroxydihydrocinnamate
3,4-Dihydroxyphenylpropionate
SCHEMBL245530
3,4-Dihydroxybenzenepropionate
CHEMBL136927
Cid_348154
Hydrocinnamic acid,4-dihydroxy-
BDBM41957
3,4-Dihydroxy-b-phenylpropionate
3,4-dihydroxyhydro cinnamic acid
3,4-HPA
3-(3,4-Dihydroxyphenyl)propionate
HY-N2406
3,4-Dihydroxy-beta-phenylpropionate
BBL027403
NSC407275
S6338
STL377912
3,4-Dihydroxy-b-phenylpropionic acid
AKOS015856196
3,4-Dihydroxyhydrocinnamic acid, 98%
FD64883
3 pound not4-Dihydroxyhydrocinnamic acid
AC-34200
AS-63093
SY101000
3-(3,4-Dihydroxyphenyl)propanoic acid #
3-[3,4-bis(oxidanyl)phenyl]propanoic acid
DB-040792
Propanoic acid, 3-(3,4-dihydroxyphenyl)-
CS-0022607
D5901
NS00014665
3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamate
A50643
EN300-111272
3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamic acid
3,4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID
BF0C7A6D-A5FC-4B39-819E-5ECC037C0C39
Q10395580
Z1255449981
InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13
Pubchem:
348154
Cas:
1078-61-1
Gnps:
CCMSLIB00005729065
Zinc:
ZINC000000388044
Kegg Ligand:
C10447
Chebi:
48400
Nmrshiftdb2:
20039648
Metabolights:
MTBLC48400
Chembl:
CHEMBL136927
Comptox:
DTXSID40221919
Bindingdb:
41957
CPRiL:
79218
SMILES: c1ccccc1
Level: 0
Mol. Weight: 182.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.38
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.66
- Plasma Protein Binding
- 25.96
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.37
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.06
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.4
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.96
- Rat (Acute)
- 1.74
- Rat (Chronic Oral)
- 2.67
- Fathead Minnow
- 3.99
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 342.08
- Hydration Free Energy
- -11.28
- Log(D) at pH=7.4
- -1.57
- Log(P)
- 0.77
- Log S
- -0.65
- Log(Vapor Pressure)
- -6.23
- Melting Point
- 164.77
- pKa Acid
- 6.73
- pKa Basic
- 5.59
No predicted protein targets found for this compound.