3-O-[beta-D-glucopyranosyl(1→2)]-[alpha-L-arabinopyranosyl(1→3)]-[alpha-L-arabinofuranosyl(1→4)]-beta-D-glucuronopyranosyl-21-(2-acetoxy-2-methylbutanoyl)-22-acetylbarrigenol
- Family: Plantae - Pittosporaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OCC1O[C@@H](OC2[C@@H](OC([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H](C2O)O)O)O[C@H]2C[C@@H]([C@@H](O2)CO)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2(C3CC(C)(C)C(C2OC(=O)C)OC(=O)C(OC(=O)C)(CC)C)CO)O)C)C)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C61H96O28/c1-12-59(10,89-26(3)66)54(78)88-48-49(80-25(2)65)61(24-64)28(20-55(48,4)5)27-13-14-34-57(8)17-16-35(56(6,7)33(57)15-18-58(34,9)60(27,11)46(74)47(61)75)83-53-45(87-52-41(73)39(71)38(70)32(22-63)82-52)43(85-51-40(72)37(69)30(68)23-79-51)42(44(86-53)50(76)77)84-36-19-29(67)31(21-62)81-36/h13,28-49,51-53,62-64,67-75H,12,14-24H2,1-11H3,(H,76,77)/t28?,29-,30-,31-,32?,33?,34?,35-,36-,37-,38+,39-,40?,41?,42-,43-,44?,45?,46-,47+,48?,49?,51-,52-,53+,57-,58+,59?,60-,61-/m0/s1 |
| InChIKey | BISOBRHAPNCOEH-RPHUVRFHSA-N |
| Formula | C61H96O28 |
| HBA | 27 |
| HBD | 13 |
| MW | 1277.41 |
| Rotatable Bonds | 17 |
| TPSA | 432.8 |
| LogP | -1.43 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 89 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 1276.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pittosporum tobira | Pittosporaceae | Plantae | 43073 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCC1OC2COC(C(OC3CCCCO3)C2OC4CCCCO4)OC(CC5)CC(CC6)C5C(CC7)C6C(C=78)CCC9C8CCCC9
Level: 4
Mol. Weight: 1277.41 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCC1OC(C2)COC(C2OC3CCCCO3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCO3)COCC2OC4CCCCO4
Level: 3
Mol. Weight: 1277.41 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3
Level: 2
Mol. Weight: 1277.41 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1277.41 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1277.41 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1277.41 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 1277.41 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1277.41 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1277.41 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1277.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 743477217943.45
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 97163653126615.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.73
- Plasma Protein Binding
- 53.84
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2259806510262.69
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -922706.13
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- 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
- -176347349235136400
- Rat (Acute)
- 72.8
- Rat (Chronic Oral)
- 378249732.7
- Fathead Minnow
- 222601016846326.62
- 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
- 19834191040483690
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -11025829942.19
- Log(P)
- -1283535.98
- Log S
- -2.21
- Log(Vapor Pressure)
- -653129863236022.5
- Melting Point
- -198459331.15
- pKa Acid
- -4759079702002.19
- pKa Basic
- -38286666854.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.7226 |