Pennogenin-3-O-alpha-L-rhamnopyranosyl-(1→2)-[alpha-L-rhamnopyranosyl-(1→3)]-beta-D-glucopyranoside
- Family: Plantae - Agavaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-36(53)34(51)31(48)21(3)57-40)37(32(49)28(17-46)59-41)60-39-35(52)33(50)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20?,21?,22-,24+,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42+,43+,44-,45-/m1/s1 |
| InChIKey | NLMRPYJFEJTQEC-GFISHMHQSA-N |
| Formula | C45H72O17 |
| HBA | 17 |
| HBD | 9 |
| MW | 885.05 |
| Rotatable Bonds | 7 |
| TPSA | 255.91 |
| LogP | 0.36 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 884.48 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dracaena mannii | Agavaceae | Plantae | 1237547 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 885.05 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 885.05 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 885.05 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 885.05 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 885.05 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 885.05 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 885.05 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 885.05 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 885.05 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1041.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 136875.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 41.05
- 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
- 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
- 0.87
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -3179.65
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.42
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.49
- 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
- -248422811.34
- Rat (Acute)
- 3.47
- Rat (Chronic Oral)
- 4.04
- Fathead Minnow
- 313588.94
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 27937361.22
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -3.16
- Log(P)
- 2.37
- Log S
- -2.58
- Log(Vapor Pressure)
- -919846.63
- Melting Point
- 218.69
- pKa Acid
- -6623.94
- pKa Basic
- -21.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7615 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7615 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.7033 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.7033 |