3-O-beta-D-glucopyranosyl-28-O-beta-D-xylopyranosyl-(1→4)-alpha-L-rhamnopyranosyl-(1→2)-[alpha-L-arabinopyranosyl-(1→3)]-4-O-(3'-hydroxybutanoyloxy-3-hydroxybutanoyloxy)-beta-D-fucopyranosyl zanhic 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)C[C@H]([C@@]2(C3CC(C)(C)CC2)C(=O)OC2OC(C)C(C(C2OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)OCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OC(=O)CC(OC(=O)CC(O)C)C)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C81H128O29/c1-44(83)37-57(89)102-45(2)38-58(90)105-66-47(4)104-73(68(107-72-64(96)61(93)65(46(3)103-72)106-71-63(95)59(91)51(85)43-101-71)67(66)100-36-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-56(87)88)108-74(98)80-35-34-75(5,6)39-49(80)48-30-31-54-77(9)40-50(84)70(110-81(99)69(97)62(94)60(92)52(42-82)109-81)76(7,8)53(77)32-33-78(54,10)79(48,11)41-55(80)86/h12,14-15,17-18,20-21,23,30,44-47,49-55,59-73,82-86,91-97,99H,13,16,19,22,24-29,31-43H2,1-11H3,(H,87,88)/b14-12-,17-15-,20-18-,23-21-/t44?,45?,46?,47?,49?,50-,51?,52?,53?,54?,55+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71?,72?,73?,77-,78+,79+,80+,81?/m0/s1 |
| InChIKey | ZJIZUEIIRZYZGC-QCXRRZRJSA-N |
| Formula | C81H128O29 |
| HBA | 28 |
| HBD | 14 |
| MW | 1565.89 |
| Rotatable Bonds | 32 |
| TPSA | 453.03 |
| LogP | 4.8 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 110 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 1564.85 |
| 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: 1565.89 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1565.89 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1565.89 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1565.89 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1565.89 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1565.89 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1565.89 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1565.89 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1565.89 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1565.89 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1565.89 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -
- Human Oral Bioavailability 20%
- -
- Human Intestinal Absorption
- -
- Madin-Darby Canine Kidney
- -
- Human Oral Bioavailability 50%
- -
- P-Glycoprotein Inhibitor
- -
- P-Glycoprotein Substrate
- -
- Skin Permeability
- -
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- -
- Fraction Unbound (Human)
- -
- Plasma Protein Binding
- -
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- -
- CYP 1A2 Inhibitor
- -
- CYP 1A2 Substrate
- -
- CYP 2C19 Inhibitor
- -
- CYP 2C19 Substrate
- -
- CYP 2C9 Inhibitor
- -
- CYP 2C9 Substrate
- -
- CYP 2D6 Inhibitor
- -
- CYP 2D6 Substrate
- -
- CYP 3A4 Inhibitor
- -
- CYP 3A4 Substrate
- -
- OATP1B1
- -
- OATP1B3
- -
Excretion
- Clearance
- -
- Organic Cation Transporter 2
- -
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- -
- Avian
- -
- Bee
- -
- Bioconcentration Factor
- -
- Biodegradation
- -
- Carcinogenesis
- -
- Crustacean
- -
- Liver Injury I (DILI)
- -
- Eye Corrosion
- -
- Eye Irritation
- -
- Maximum Tolerated Dose
- -
- Liver Injury II
- -
- hERG Blockers
- -
- Daphnia Maga
- -
- Micronucleos
- -
- NR-AhR
- -
- NR-AR
- -
- NR-AR-LBD
- -
- NR-Aromatase
- -
- NR-ER
- -
- NR-ER-LBD
- -
- NR-GR
- -
- NR-PPAR-gamma
- -
- NR-TR
- -
- T. Pyriformis
- -
- Rat (Acute)
- -
- Rat (Chronic Oral)
- -
- Fathead Minnow
- -
- Respiratory Disease
- -
- Skin Sensitisation
- -
- SR-ARE
- -
- SR-ATAD5
- -
- SR-HSE
- -
- SR-MMP
- -
- SR-p53
- -
General Properties
- Boiling Point
- -
- Hydration Free Energy
- -
- Log(D) at pH=7.4
- -
- Log(P)
- -
- Log S
- -
- Log(Vapor Pressure)
- -
- Melting Point
- -
- pKa Acid
- -
- pKa Basic
- -
No predicted protein targets found for this compound.