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3beta-D-glucopyranosylurs-12,20(30)-diene-27,28-dioic acid
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpene
- Subclass: Triterpene
| Canonical Smiles | C1(CC[C@]2([C@H](C1(C)C)CC[C@@]1(C)[C@]3(C(=O)O)CC[C@@]4(C(=O)O)CCC(=C)[C@H](C)[C@H]4C3=CC[C@H]21)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO |
|---|---|
| InChI | InChI=1S/C36H54O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,19,21-29,37-40H,1,8-17H2,2-6H3,(H,41,42)(H,43,44)/t19-,21+,22-,23+,24?,25-,26+,27-,28+,29-,33-,34+,35-,36+/m0/s1 |
| InChIKey | MPQKIYHQVGFQPP-HMAOIYLWSA-N |
| Formula | C36H54O10 |
| HBA | 8 |
| HBD | 6 |
| MW | 646.82 |
| Rotatable Bonds | 5 |
| TPSA | 173.98 |
| LogP | 3.9 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 646.37 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Crossopteryx febrifuga | Rubiaceae | Plantae | 170354 |
Showing of synonyms
3beta-D-glucopyranosylurs-12,20(30)-diene-27,28-dioic acid
No compound-protein relationship available.
SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 646.82 g/mol
SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 646.82 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 646.82 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -5.9
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.25
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 25.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 94.17
- 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
- Inhibitor
Excretion
- Clearance
- 3.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.89
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.02
- Micronucleos
- Safe
- 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
- -47596.18
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 3.7
- Fathead Minnow
- 75.7
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 1815.78
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.39
- Log(P)
- 3.79
- Log S
- -4.17
- Log(Vapor Pressure)
- -47.64
- Melting Point
- 272.83
- pKa Acid
- 3.81
- pKa Basic
- 7.45
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7752 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7458 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7234 |