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Cedkathryn A
- Family: Plantae - Ptaeroxylaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentanortriterpenoid
| Canonical Smiles | O=C1C=C[C@@](O1)(C)[C@H]1C[C@]2(OC1(C)C)O[C@H]1[C@@H](C2)[C@]23C[C@]3(CC1)[C@@H](OC2=O)c1cocc1 |
|---|---|
| InChI | InChI=1S/C25H28O7/c1-21(2)17(22(3)7-5-18(26)31-22)11-24(32-21)10-15-16(30-24)4-8-23-13-25(15,23)20(27)29-19(23)14-6-9-28-12-14/h5-7,9,12,15-17,19H,4,8,10-11,13H2,1-3H3/t15-,16-,17+,19+,22+,23-,24+,25-/m1/s1 |
| InChIKey | ZLKNSNBMQLJCPU-SQXGZNBCSA-N |
| Formula | C25H28O7 |
| HBA | 7 |
| HBD | 0 |
| MW | 440.49 |
| Rotatable Bonds | 2 |
| TPSA | 84.2 |
| LogP | 3.84 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 440.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cedrelopsis gracilis | Ptaeroxylaceae | Plantae | 864331 |
Showing of synonyms
Cedkathryn A
(1S,2S,3'S,4S,6R,9S,10R)-10-(Furan-3-yl)-2',2'-dimethyl-3'-[(2S)-2-methyl-5-oxofuran-2-yl]spiro[5,11-dioxatetracyclo[7.3.1.01,9.02,6]tridecane-4,5'-oxolane]-12-one
- Mulholland DA, McFarland K, et al. (2004). Cedkathryns A and B, pentanortriterpenoids from Cedrelopsis gracilis (Ptaeroxylaceae). Phytochemistry, 2004, 65(21), 2929–2934. [View]
No compound-protein relationship available.
SMILES: c1occc1C(OC2=O)C(C234)(C3)CCC5C4CC6(O5)CC(CO6)C(O7)C=CC7=O
Level: 2
Mol. Weight: 440.49 g/mol
SMILES: O=C1OCC(C123)(C2)CCC4C3CC5(O4)CC(CO5)C(O6)C=CC6=O
Level: 1
Mol. Weight: 440.49 g/mol
SMILES: c1occc1C(OC2=O)C(C234)(C3)CCC5C4CC6(O5)CCCO6
Level: 1
Mol. Weight: 440.49 g/mol
SMILES: O=C1OCC(C123)(C2)CCC4C3CC5(O4)CCCO5
Level: 0
Mol. Weight: 440.49 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 440.49 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 440.49 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.09
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.05
- Plasma Protein Binding
- 57.88
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.32
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.25
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.72
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.85
- 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
- -148.5
- Rat (Acute)
- 4.14
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 3.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 484.83
- Hydration Free Energy
- -3.05
- Log(D) at pH=7.4
- 2.66
- Log(P)
- 2.57
- Log S
- -5.72
- Log(Vapor Pressure)
- -9.25
- Melting Point
- 256.52
- pKa Acid
- 7.0
- pKa Basic
- 6.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.9378 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8975 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.8201 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7863 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7829 |
| Class B acid phosphatase | Q540U1 | APHA_SALTM | Salmonella typhimurium | 2 | 0.7821 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7790 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7774 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7750 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7695 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7653 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7512 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7377 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7363 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7349 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7340 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7325 |
| cGMP-dependent protein kinase 2 | Q13237 | KGP2_HUMAN | Homo sapiens | 2 | 0.7306 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7277 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 2 | 0.7215 |
| F420-dependent methylenetetrahydromethanopterin dehydrogenase | P94951 | MTD_METKA | Methanopyrus kandleri | 2 | 0.7210 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 2 | 0.7203 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 2 | 0.7194 |
| Plasma membrane ATPase | Q42932 | Q42932_NICPL | Nicotiana plumbaginifolia | 2 | 0.7193 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 2 | 0.7191 |
| cAMP-dependent protein kinase type II-beta regulatory subunit | P12369 | KAP3_RAT | Rattus norvegicus | 2 | 0.7180 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | O00408 | PDE2A_HUMAN | Homo sapiens | 2 | 0.7168 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7163 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7151 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7149 |
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 2 | 0.7142 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7141 |
| Acetylcholinesterase | P04058 | ACES_TETCF | Tetronarce californica | 3 | 0.7135 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7134 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7123 |
| Abscisic acid receptor PYR1 | O49686 | PYR1_ARATH | Arabidopsis thaliana | 3 | 0.7118 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7102 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7101 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7093 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7069 |
| ABC-type polar amino acid transport system, ATPase component | Q8RCC2 | Q8RCC2_CALS4 | Caldanaerobacter subterraneus subsp. tengcongensis | 2 | 0.7061 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 2 | 0.7052 |
| ActVA 6 protein | Q53908 | Q53908_STRCH | Streptomyces coelicolor | 2 | 0.7049 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP9 | DEOD_ECO57 | Escherichia coli O157:H7 | 2 | 0.7016 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7010 |