3-O-beta-D-glucopyranosyl-28-O-beta-D-xylopyranosyl-(1→4)-alpha-L-rhamnopyranosyl-(1→2)-4-O-(3'-hydroxybutanoyloxy-3-hydroxybutanoyloxy)-beta-D-fucopyranosyl medicagenic acid
- Family: Plantae - Onagraceae
- Kingdom: Plantae
- Class: Terpene
| Canonical Smiles | OCC1OC(O)(O[C@H]2[C@@H](O)C[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)OC2OC(C)C(C(C2OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)O)OC(=O)CC(OC(=O)CC(O)C)C)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C61H98O26/c1-26(63)20-37(66)79-27(2)21-38(67)82-47-29(4)81-53(48(45(47)74)84-52-44(73)41(70)46(28(3)80-52)83-51-43(72)39(68)33(65)25-78-51)85-54(76)60-18-16-55(5,6)22-31(60)30-12-13-36-57(9)23-32(64)50(87-61(77)49(75)42(71)40(69)34(24-62)86-61)56(7,8)35(57)14-15-59(36,11)58(30,10)17-19-60/h12,26-29,31-36,39-53,62-65,68-75,77H,13-25H2,1-11H3/t26?,27?,28?,29?,31?,32-,33?,34?,35?,36?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51?,52?,53?,57-,58+,59+,60-,61?/m0/s1 |
| InChIKey | MZVLGURUWZNNTP-ZUKBTQIZSA-N |
| Formula | C61H98O26 |
| HBA | 26 |
| HBD | 13 |
| MW | 1247.43 |
| Rotatable Bonds | 15 |
| TPSA | 406.5 |
| LogP | -0.41 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 87 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1246.63 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ludwigia leptocarpa | Onagraceae | Plantae | 1401410 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1247.43 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1247.43 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1247.43 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1247.43 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1247.43 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1247.43 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1247.43 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1247.43 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1247.43 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1247.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1247.43 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 73549481383.88
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 9612053234456.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 16.94
- 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
- 1.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -223554610970.4
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -91280.45
- Liver Injury II
- Safe
- 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
- -17445414429898342
- Rat (Acute)
- 6.37
- Rat (Chronic Oral)
- 37418887.27
- Fathead Minnow
- 22021118581266.766
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 1962125552180523.5
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1090746010.68
- Log(P)
- -126972.78
- Log S
- -3.57
- Log(Vapor Pressure)
- -64611803635250.88
- Melting Point
- -19629799.95
- pKa Acid
- -470798910392.35
- pKa Basic
- -3787562432.16
No predicted protein targets found for this compound.