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Palustric acid
- Family: Plantae - Pinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Abietane Diterpene
| Canonical Smiles | CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 |
| InChIKey | MLBYBBUZURKHAW-MISYRCLQSA-N |
| Formula | C20H30O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 302.46 |
| Rotatable Bonds | 2 |
| TPSA | 37.3 |
| LogP | 5.35 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 302.22 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cedrus atlantica | Pinaceae | Plantae | 123597 |
Showing of synonyms
Palustric acid
1945-53-5
NSC 148945
UNII-A2QAG30V3T
A2QAG30V3T
Podocarpa-8,13-dien-15-oic acid, 13-isopropyl-
PALUSTRIC ACID [MI]
DTXSID90858759
NSC-148945
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1a, 4ab,10aa))-
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,5,6,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AS,10AR)-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1theta-(1alpha,4abeta,10aalpha))-
8,13-Abietadien-18-Oate
13-Isopropyl-Podocarpa-8,13-dien-15-oic acid
DTXCID20809491
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1.alpha.,4a.beta.,10a.alpha.))-
Podocarpa-8,13-dien-15-Oic acid, 13-isopropyl-(8ci)
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta,10aalpha))-
Mlbybbuzurkhaw-uhfffaoysa-n
PALUSTRICACID
C12077
AC1L9EWT
Palustrinsaure
Palustric
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1a,4ass,10aa)]-
Palustric acid (6CI)
Podocarpa-8,13-dien-15-oic acid, 13-isopropyl- (8CI)
(1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
8,13-Abietadien-18-oic acid
SureCN151741
SCHEMBL151741
CHEBI:29660
AKOS040757142
DA-66467
FP168639
HY-133593
CS-0128314
Q27110213
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?,10a?)]-
No compound-protein relationship available.
SMILES: C1=CCCC(=C12)C3C(CC2)CCCC3
Level: 0
Mol. Weight: 302.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.55
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.02
- Plasma Protein Binding
- 81.06
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.47
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.69
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.92
- Micronucleos
- Safe
- NR-AhR
- Toxic
- 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
- 0.4
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 1.88
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 358.42
- Hydration Free Energy
- -4.62
- Log(D) at pH=7.4
- 2.25
- Log(P)
- 5.53
- Log S
- -4.93
- Log(Vapor Pressure)
- -6.13
- Melting Point
- 157.13
- pKa Acid
- 6.24
- pKa Basic
- 7.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8219 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8219 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7803 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7803 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7470 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7470 |
| Beta-elicitin cryptogein | P15570 | ELIB_PHYCR | Phytophthora cryptogea | 3 | 0.7359 |
| Beta-elicitin cryptogein | P15570 | ELIB_PHYCR | Phytophthora cryptogea | 3 | 0.7359 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7220 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7220 |
| Retinol-binding protein 1 | P09455 | RET1_HUMAN | Homo sapiens | 3 | 0.7148 |
| Retinol-binding protein 1 | P09455 | RET1_HUMAN | Homo sapiens | 3 | 0.7148 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7057 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7057 |