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3-deacetylkhivorin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@@H]([C@@]2(C2[C@]1(C)C13OC1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18?,19?,20-,21+,22-,23+,24?,27+,28-,29+,30?/m1/s1 |
| InChIKey | PDKGFQJSCXMICA-GBOCIRNBSA-N |
| Formula | C30H40O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 544.64 |
| Rotatable Bonds | 3 |
| TPSA | 124.8 |
| LogP | 4.12 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 544.27 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Khaya ivorensis | Meliaceae | Plantae | 486173 |
Showing of synonyms
3-deacetylkhivorin
KBio2_006114
Spectrum_000498
SpecPlus_000283
Spectrum2_000230
Spectrum3_000008
Spectrum4_001289
Spectrum5_000017
BSPBio_001615
KBioGR_001637
KBioSS_000978
SPECTRUM100013
DivK1c_006379
SPBio_000279
KBio1_001323
KBio2_000978
KBio2_003546
KBio3_000695
CCG-39792
NCGC00179147-01
PD002584
SR-05000002745
SR-05000002745-1
BRD-A31863775-001-03-8
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
- Abdelgaleil S, El-Aswad AF (2005). Antifeedant and Growth Inhibitory Effects of Tetranortriterpenoids Isolated from Three Meliaceous Species on the Cotton Leafworm, Spodoptera littoralis (Boisd.). Journal of Applied Sciences Research, 2005, 1(2). [View]
Pubchem:
6708634
Gnps:
CCMSLIB00004704645
No compound-protein relationship available.
SMILES: c1occc1C(OC(=O)C(C234)O4)C2CCC5C3CCC6C5CCCC6
Level: 1
Mol. Weight: 544.64 g/mol
SMILES: C123C(O3)C(=O)OCC2CCC4C1CCC5C4CCCC5
Level: 0
Mol. Weight: 544.64 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 544.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.11
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 56.95
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 11.38
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.96
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.11
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.54
- 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
- -2326.02
- Rat (Acute)
- 5.15
- Rat (Chronic Oral)
- 1.95
- Fathead Minnow
- 10.43
- 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
- 436.83
- Hydration Free Energy
- -2.82
- Log(D) at pH=7.4
- 3.15
- Log(P)
- 3.19
- Log S
- -5.32
- Log(Vapor Pressure)
- -9.11
- Melting Point
- 208.29
- pKa Acid
- 4.73
- pKa Basic
- 3.4
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7719 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7384 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7160 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7127 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7040 |
| Alanine racemase | Q180W0 | Q180W0_CLOD6 | Clostridioides difficile | 2 | 0.7024 |