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Pomolic acid
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 |
| InChIKey | ZZTYPLSBNNGEIS-OPAXANQDSA-N |
| Formula | C30H48O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 1 |
| TPSA | 77.76 |
| LogP | 6.2 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lantana montevidensis | Verbenaceae | Plantae | 1241423 |
| 2 | Plectranthus glandulosus | Lamiaceae | Plantae | 2485351 |
| 3 | Rosmarinuseriocalyx | Lamiaceae | Plantae | — |
Showing of synonyms
Pomolic acid
13849-91-7
Randialic acid A
Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3beta)-
UNII-60HAB1ZK1T
60HAB1ZK1T
Benthamic acid
19alpha-Hydroxyursolic acid
3beta,19alpha-DIHYDROXY URS-12-EN-28-OIC ACID
URS-12-EN-28-OIC ACID, 3beta,19-DIHYDROXY-
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CHEMBL486986
CHEBI:66772
Urs-12-en-28-oic acid, 3,19-dihydroxy-, (3.beta.)-
SCHEMBL1049001
DTXSID20930133
1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
HY-N6601
MSK40238
BDBM50241553
NSC670661
S9562
19.ALPHA.-HYDROXYURSOLIC ACID
AKOS032948112
NSC-670661
DA-66820
MS-28755
NCI60_024874
CS-0034332
E80683
(3beta)-3,19-Dihydroxyurs-12-en-28-oic acid
Q27135401
URS-12-EN-28-OIC ACID, 3.BETA.,19-DIHYDROXY-
3.BETA.,19.ALPHA.-DIHYDROXY URS-12-EN-28-OIC ACID
- Nanmeni G, Tedonkeu AT, et al. (2021). An Efflux Pumps Inhibitor Significantly Improved the Antibacterial Activity of Botanicals from Plectranthus glandulosus towards MDR Phenotypes.. TheScientificWorldJournal,2021, 2021, 5597524. [View] [PubMed]
- Mohamed NM, Makboul MA, et al. (2015). New pentacyclic triterpenoid from the roots of Lantana montevidensis (spreng.) briq. cultivated in Egypt. Planta Medica,2015,81-PC22. [View]
- Boudiar T, Lozano-Sánchez J, et al. (2019). Phytochemical characterization of bioactive compounds composition of Rosmarinus eriocalyx by RP–HPLC–ESI–QTOF–MS. Natural product research, 2019, 33(15), 2208-2214. [View] [PubMed]
Pubchem:
382831
Cas:
13849-91-7
Gnps:
CCMSLIB00010008020
Zinc:
ZINC000006003698
Chebi:
66772
Nmrshiftdb2:
60020043
Metabolights:
MTBLC66772
Chembl:
CHEMBL486986
Bindingdb:
50241553
CPRiL:
115673
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.54
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.64
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.45
- Plasma Protein Binding
- 87.68
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.03
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -125.9
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 2.1
- Fathead Minnow
- 3.91
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 489.65
- Hydration Free Energy
- -2.67
- Log(D) at pH=7.4
- 3.89
- Log(P)
- 5.91
- Log S
- -5.79
- Log(Vapor Pressure)
- -9.35
- Melting Point
- 239.53
- pKa Acid
- 5.17
- pKa Basic
- 8.63