Neoruscogenin1-O-beta-D-glucopyranosyl-(1→3)-[alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranosyl-(1→4)-beta-D-galactopyranoside
- Family: Plantae - Agavaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Spirostanol Saponin
Canonical Smiles | OCC1O[C@@H](O[C@]2(O)C(CO)O[C@H]([C@H](C2O)O)OCC23CCC(CC2=CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(=C)CO3)C)O)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)O |
---|---|
InChI | InChI=1S/C51H80O24/c1-20-7-12-50(67-18-20)21(2)32-28(74-50)14-27-25-6-5-23-13-24(55)8-11-49(23,26(25)9-10-48(27,32)4)19-66-44-40(63)43(64)51(65,31(17-54)71-44)75-47-39(62)42(73-46-38(61)36(59)34(57)29(15-52)69-46)41(30(16-53)70-47)72-45-37(60)35(58)33(56)22(3)68-45/h5,21-22,24-47,52-65H,1,6-19H2,2-4H3/t21?,22-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34+,35+,36?,37+,38+,39+,40+,41+,42?,43?,44-,45?,46+,47+,48?,49?,50?,51-/m1/s1 |
InChIKey | IMGNAZDPUFFGSQ-HJWJOHAASA-N |
Formula | C51H80O24 |
HBA | 24 |
HBD | 14 |
MW | 1077.18 |
Rotatable Bonds | 12 |
TPSA | 375.52 |
LogP | -3.75 |
Number Rings | 10 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 75 |
Formal Charge | 0 |
Fraction CSP3 | 0.92 |
Exact Mass | 1076.5 |
Number of Lipinski Rule Violations | 3 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Agave decipiens | Agavaceae | Plantae | 2695036 |
Showing of synonyms
- Abdel-Gawad MM, El-Sayed MM and Abdel-Hameed ES. (1999). Molluscicidal steroidal saponins and lipid content of Agave decipiens. Fitoterapia,1999,70,371-381. [View]
No compound-protein relationship available.
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6(C(=CC5)CCCC6)COC(OC7)CCC7OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1
Level: 4
Mol. Weight: 1077.18 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6(C(=CC5)CCCC6)COC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9
Level: 3
Mol. Weight: 1077.18 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6(C(=CC5)CCCC6)COC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1077.18 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4
Level: 3
Mol. Weight: 1077.18 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6(C(=CC5)CCCC6)COC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 1077.18 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1077.18 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1077.18 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1077.18 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6(C(=CC5)CCCC6)COC7CCCCO7
Level: 1
Mol. Weight: 1077.18 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1077.18 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1077.18 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 1077.18 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1077.18 g/mol
Absorption
- Caco-2 (logPapp)
- -6.71
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 591542.2
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 77308529.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.68
- Plasma Protein Binding
- 19.17
- 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
- 0.82
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1798011.75
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.34
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- 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
- -140311230448.75
- Rat (Acute)
- 3.96
- Rat (Chronic Oral)
- 300.12
- Fathead Minnow
- 177113024.62
- 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
- 15781119836.66
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -8767.35
- Log(P)
- -1.2
- Log S
- -1.64
- Log(Vapor Pressure)
- -519664094.96
- Melting Point
- 152.37
- pKa Acid
- -3786481.1
- pKa Basic
- -30455.49
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8487 |
Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8487 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7673 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7673 |
Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7398 |
Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7398 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7359 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7359 |
Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7216 |
Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7216 |
Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7106 |
Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7106 |
Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7105 |
Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7105 |