3-O-[alpha-L-rhamnopyranosyl-(1→2)-alpha-L-arabinopyranosyl]3beta,23-dihydroxy olean-18- en-28-oic acid 28-O-[alpha-L-rhamnopyranosyl-(1→4)-beta-D-6-O-acetyl glucopyranosyl-(1→6)-beta-D-glucopyranosyl]ester
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2CC[C@H]2[C@@]1(C)CCC1C2=CC(C[C@H]1C(=O)O[C@]1(O)OC(CO[C@]2(O)OC(COC(=O)C)[C@H](C([C@@H]2O)O)OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)(C)C)C)C)OC1(O[C@@H]2COC[C@H]([C@H]2O)O)O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C61H98O29/c1-25-39(65)43(69)46(72)53(83-25)84-48-35(22-81-27(3)63)87-59(78,50(75)47(48)73)82-23-34-42(68)45(71)49(74)60(79,86-34)90-52(77)30-19-54(4,5)18-29-28(30)12-16-57(8)31(29)10-11-37-55(6)15-14-38(56(7,24-62)36(55)13-17-58(37,57)9)89-61(51(76)44(70)40(66)26(2)85-61)88-33-21-80-20-32(64)41(33)67/h18,25-26,28,30-51,53,62,64-76,78-79H,10-17,19-24H2,1-9H3/t25-,26-,28?,30-,31-,32-,33-,34?,35?,36?,37?,38+,39-,40-,41-,42-,43+,44+,45?,46+,47?,48-,49+,50+,51+,53?,55+,56+,57-,58-,59+,60-,61?/m1/s1 |
| InChIKey | KUHDABLCFRGUKA-XUPIQZGOSA-N |
| Formula | C61H98O29 |
| HBA | 29 |
| HBD | 16 |
| MW | 1295.43 |
| Rotatable Bonds | 14 |
| TPSA | 459.35 |
| LogP | -3.48 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 90 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1294.62 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oreopanax guatemalensis | Araliaceae | Plantae | 2951918 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C(CCC4)C(C=45)CCC6C5CCC7C6CCC8C7CCC(C8)OC9(CCCCO9)OC1CCCOC1
Level: 5
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C(CCC3)C(C=34)CCC5C4CCC6C5CCC7C6CCC(C7)OC8(CCCCO8)OC9CCCOC9
Level: 4
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C(CCC4)C(C=45)CCC6C5CCC7C6CCC8C7CCC(C8)OC9CCCCO9
Level: 4
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C(CCC3)C(C=34)CCC5C4CCC6C5CCC7C6CCC(C7)OC8CCCCO8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2C1CCC3C2CCC4C3CCC(C4=5)C(CCC5)C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C(CCC2)C(C=23)CCC4C3CCC5C4CCC6C5CCC(C6)OC7(CCCCO7)OC8CCCOC8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C(CCC3)C(C=34)CCC5C4CCC6C5CCC7C6CCCC7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C(CCC2)C(C=23)CCC4C3CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6(CCCCO6)OC7CCCOC7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C(CCC2)C(C=23)CCC4C3CCC5C4CCC6C5CCCC6
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1295.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1295.43 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.36
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1560582415623.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 203949784641982.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.6
- Plasma Protein Binding
- 44.08
- 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
- 1.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -4743409982001.87
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1936789.94
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -370159054029128000
- Rat (Acute)
- 229.34
- Rat (Chronic Oral)
- 793958990.85
- Fathead Minnow
- 467246995531633.25
- 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
- 41632626453664460
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -23143589342.95
- Log(P)
- -2694187.24
- Log S
- -2.16
- Log(Vapor Pressure)
- -1370941562573277.0
- Melting Point
- -416576374.73
- pKa Acid
- -9989471727126.58
- pKa Basic
- -80364973787.06
No predicted protein targets found for this compound.