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Leucasin
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OC[C@H]1O[C@@H](OC2C(O)C[C@]3([C@H](C2(C)C)CC[C@@]2(C3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H70O12/c1-20(2)21-11-13-39(5)15-16-41(7)22(28(21)39)9-10-27-40(6)17-23(45)35(38(3,4)26(40)12-14-42(27,41)8)54-37-34(32(49)30(47)25(19-44)52-37)53-36-33(50)31(48)29(46)24(18-43)51-36/h21-37,43-50H,1,9-19H2,2-8H3/t21-,22+,23?,24+,25+,26-,27?,28+,29+,30+,31-,32-,33+,34+,35?,36-,37-,39+,40-,41+,42+/m0/s1 |
| InChIKey | HJPIQGMZMGIUBT-OIISAJIDSA-N |
| Formula | C42H70O12 |
| HBA | 12 |
| HBD | 8 |
| MW | 767.01 |
| Rotatable Bonds | 7 |
| TPSA | 198.76 |
| LogP | 2.64 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 766.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas nutans | Lamiaceae | Plantae | 378905 |
Showing of synonyms
Leucasin
140231-39-6
3-O-(beta-D-Glucopyranosyl(1-2)beta-D-glucopyranosyl)-2alpha,3beta-dihydroxylup-20(29)-ene
Beta-D-Glucopyranoside, (2alpha,3beta)-2-hydroxylup-20(29)-3-yl 2-O-beta-D-glucopyranosyl-
3-O-(beta-D-glucopyranosyl(1-2)beta-D-glucopyranosyl)-2 alpha,3 beta-dihydroxylup-20(29)-ene
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
DTXSID70930749
2-Hydroxylup-20(29)-en-3-yl 2-O-hexopyranosylhexopyranoside
Pubchem:
3083315
Cas:
140231-39-6
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 767.01 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6
Level: 1
Mol. Weight: 767.01 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 767.01 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 767.01 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 767.01 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.17
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4.900
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1430.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.910
- Plasma Protein Binding
- 96.24
- 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
- 0.560
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -33.590
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.350
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.620
- Micronucleos
- Safe
- 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
- -2596829.290
- Rat (Acute)
- 3.860
- Rat (Chronic Oral)
- 4.070
- Fathead Minnow
- 3283.740
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 289322.310
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.860
- Log(P)
- 4.39
- Log S
- -3.37
- Log(Vapor Pressure)
- -9396.92
- Melting Point
- 207.08
- pKa Acid
- -29.61
- pKa Basic
- 7.09