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Viridiflorol-10-O-beta-quinovopyranoside-2'-O-(3'-methyl-2'-pentenoate)
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside Ester
| Canonical Smiles | CC/C(=C/C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)O[C@@]1(C)CCC2[C@H](C3C1CC[C@H]3C)C2(C)C)/C |
|---|---|
| InChI | InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/b14-13+/t15-,16-,17?,18?,20?,21-,22-,23+,24-,25+,27+/m1/s1 |
| InChIKey | UQUYXFBISSCISA-KVQHVIAYSA-N |
| Formula | C27H44O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 464.64 |
| Rotatable Bonds | 5 |
| TPSA | 85.22 |
| LogP | 4.22 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 464.31 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calendula officinalis | Asteraceae | Plantae | 41496 |
Showing of synonyms
Viridiflorol-10-O-beta-quinovopyranoside-2'-O-(3'-methyl-2'-pentenoate)
No compound-protein relationship available.
SMILES: C1CCC2C1C(CCC(C23)C3)OC4CCCCO4
Level: 1
Mol. Weight: 464.64 g/mol
SMILES: C12C(C1)CCCC3C2CCC3
Level: 0
Mol. Weight: 464.64 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 464.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.69
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.37
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 80.3
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.97
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.14
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.6
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.61
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -94.28
- Rat (Acute)
- 2.95
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 3.94
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 439.24
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 4.52
- Log(P)
- 5.56
- Log S
- -5.21
- Log(Vapor Pressure)
- -8.02
- Melting Point
- 144.81
- pKa Acid
- 8.63
- pKa Basic
- 6.19
No predicted protein targets found for this compound.