Espintanol - Compound Card

Espintanol

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Espintanol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Monoaromatic
Canonical Smiles COc1cc(C)c(c(c1C(C)C)OC)O
InChI InChI=1S/C12H18O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7,13H,1-5H3
InChIKey GBAZGJQCEVXICQ-UHFFFAOYSA-N
Formula C12H18O3
HBA 3
HBD 1
MW 210.27
Rotatable Bonds 3
TPSA 38.69
LogP 2.84
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 210.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Uvaria scheffleri Annonaceae Plantae 2588162

Showing of synonyms

  • Nkunya MH, Jonker SA, et al. (2004). (+/-)-Schefflone: a trimeric monoterpenoid from the root bark of Uvaria scheffleri. Phytochemistry,2004,65(4),399-404. [View] [PubMed]
Pubchem: 178272
Nmrshiftdb2: 70069076

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 210.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.47
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.160
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.78

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.420
Plasma Protein Binding
40.26
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.450
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.290
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.350
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.230
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
3.520
Rat (Acute)
2.000
Rat (Chronic Oral)
2.160
Fathead Minnow
4.190
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
281.780
Hydration Free Energy
-6.990
Log(D) at pH=7.4
2.730
Log(P)
3.31
Log S
-2.62
Log(Vapor Pressure)
-3.28
Melting Point
24.55
pKa Acid
10.9
pKa Basic
4.71
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9097
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9097
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8993
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8993
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8817
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8817
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8789
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8789
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8256
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8256
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8160
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8160
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8155
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8155
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8043
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8043
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8043
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8043
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.8032
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.8032
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7890
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7890
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7825
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7825
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7821
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7821
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7754
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7754
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7743
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7743
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7712
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7712
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7669
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7669
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7628
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7628
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7611
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7611
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7609
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7609
D(3) dopamine receptor P35462 DRD3_HUMAN Homo sapiens 3 0.7558
D(3) dopamine receptor P35462 DRD3_HUMAN Homo sapiens 3 0.7558
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7540
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7540
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7487
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7487
Acetylcholine-binding protein P58154 ACHP_LYMST Lymnaea stagnalis 3 0.7465
Acetylcholine-binding protein P58154 ACHP_LYMST Lymnaea stagnalis 3 0.7465
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7414
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7414
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7407
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7407
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7401
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7401
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7348
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7348
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7327
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7327
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7302
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7302
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7274
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7274
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7257
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7257
Uncharacterized protein YML079W Q03629 YMH9_YEAST Saccharomyces cerevisiae 3 0.7253
Uncharacterized protein YML079W Q03629 YMH9_YEAST Saccharomyces cerevisiae 3 0.7253
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] P35558 PCKGC_HUMAN Homo sapiens 5 0.7237
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] P35558 PCKGC_HUMAN Homo sapiens 5 0.7237
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7228
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7228
O-GlcNAcase NagJ Q0TR53 OGA_CLOP1 Clostridium perfringens 3 0.7202
O-GlcNAcase NagJ Q0TR53 OGA_CLOP1 Clostridium perfringens 3 0.7202
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7200
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7200
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7183
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7183
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7106
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7106
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7090
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7090
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7067
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7067
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7043
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7043
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7043
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7043
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7035
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7035
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7027
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7027
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7020
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7020
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7020
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7020
Uridine phosphorylase P0A1F6 UDP_SALTY Salmonella typhimurium 4 0.7005
Uridine phosphorylase P0A1F6 UDP_SALTY Salmonella typhimurium 4 0.7005

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