(23S,24S)-3-beta-23,24-trihydroxy spirosta-5,25(27)-dien-1-beta-yl-O-(2,3-di-O-acetyl-alpha-L-rhamnopyranosyl)-(1→2)-O-[beta-D-xylopyranosyl-(1→3)]-alpha-L-arabinopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | CC(=O)OC1[C@H](O[C@@H]2[C@@H](OC[C@@H](C2O[C@@H]2OC[C@H](C([C@@H]2O)O)O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)C(C2O)O)C)OC([C@@H]([C@@H]1OC(=O)C)O)C |
|---|---|
| InChI | InChI=1S/C47H70O20/c1-18-15-60-47(41(57)33(18)53)19(2)32-30(67-47)14-27-25-9-8-23-12-24(50)13-31(46(23,7)26(25)10-11-45(27,32)6)64-43-39(37(29(52)17-59-43)65-42-36(56)35(55)28(51)16-58-42)66-44-40(63-22(5)49)38(62-21(4)48)34(54)20(3)61-44/h8,19-20,24-44,50-57H,1,9-17H2,2-7H3/t19-,20?,24+,25+,26-,27-,28+,29-,30-,31+,32-,33?,34-,35?,36-,37?,38-,39-,40?,41?,42-,43-,44-,45-,46-,47-/m0/s1 |
| InChIKey | QZJCQJZANABERY-QRHUQJHNSA-N |
| Formula | C47H70O20 |
| HBA | 20 |
| HBD | 8 |
| MW | 955.06 |
| Rotatable Bonds | 8 |
| TPSA | 288.28 |
| LogP | -0.53 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 954.45 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 955.06 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 955.06 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 955.06 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 955.06 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 955.06 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 955.06 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 955.06 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 955.06 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 955.06 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.1
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 9186.76
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1201369.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.58
- Plasma Protein Binding
- 79.14
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -27939.29
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.79
- 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
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2180429729.92
- Rat (Acute)
- 4.45
- Rat (Chronic Oral)
- 7.28
- Fathead Minnow
- 2752334.06
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 245233941.41
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -120.04
- Log(P)
- 0.78
- Log S
- -3.23
- Log(Vapor Pressure)
- -8075272.9
- Melting Point
- 263.17
- pKa Acid
- -58757.07
- pKa Basic
- -457.03
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7207 |