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3alpha,7beta-dihydroxy-15-acetoxyeudesm-4(5)-ene-11-(O-beta-D-fucopyranoside-2',4'-diangelate-3'-acetate)
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1C(O[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)/C(=C\C)/C)C)OC([C@@]1(O)CC[C@@]2(C(=C(COC(=O)C)[C@@H](CC2)O)[C@@H]1O)C)(C)C)/C |
|---|---|
| InChI | InChI=1S/C35H52O13/c1-11-18(3)30(40)46-26-20(5)44-32(28(27(26)45-22(7)37)47-31(41)19(4)12-2)48-33(8,9)35(42)16-15-34(10)14-13-24(38)23(17-43-21(6)36)25(34)29(35)39/h11-12,20,24,26-29,32,38-39,42H,13-17H2,1-10H3/b18-11-,19-12-/t20-,24-,26+,27+,28-,29+,32?,34-,35-/m1/s1 |
| InChIKey | NPZDJOAJXYBOPS-ZBCGBIJMSA-N |
| Formula | C35H52O13 |
| HBA | 13 |
| HBD | 3 |
| MW | 680.79 |
| Rotatable Bonds | 10 |
| TPSA | 184.35 |
| LogP | 3.12 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 680.34 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calendula arvensis | Asteraceae | Plantae | 99035 |
Showing of synonyms
3alpha,7beta-dihydroxy-15-acetoxyeudesm-4(5)-ene-11-(O-beta-D-fucopyranoside-2',4'-diangelate-3'-acetate)
No compound-protein relationship available.
SMILES: O1CCCCC1OCC(C2)CCC(C2=3)CCCC3
Level: 1
Mol. Weight: 680.79 g/mol
SMILES: C1CCCC(C1=2)CCCC2
Level: 0
Mol. Weight: 680.79 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 680.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.87
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 23.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 87.75
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.72
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.02
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.67
- Micronucleos
- Toxic
- 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
- -47386.24
- Rat (Acute)
- 3.27
- Rat (Chronic Oral)
- 2.91
- Fathead Minnow
- 78.63
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 1057.72
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.43
- Log(P)
- 4.03
- Log S
- -3.85
- Log(Vapor Pressure)
- -61.75
- Melting Point
- 126.26
- pKa Acid
- 6.91
- pKa Basic
- 1.47