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Scortechinone B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1e4b61f2-5ef4-486a-a849-cfed3f7e214a
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC1C(C2=C(O1)C(=C(C3=C2OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)CC=C(C)C)(C)C
SMILES (Isomeric) C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)CC=C(C)C)(C)C
InChI InChI=1S/C34H40O9/c1-16(2)10-11-19-24(35)22-25(36)20-14-32(40-9)15-21-31(7,8)43-33(29(32)39,13-12-17(3)28(37)38)34(20,21)42-27(22)23-26(19)41-18(4)30(23,5)6/h10,12,14,18,21,35H,11,13,15H2,1-9H3,(H,37,38)/b17-12-/t18-,21+,32+,33+,34-/m0/s1
InChI Key POTOKMBTWJNFNG-QDASAQQYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H40O9
Molecular Weight 592.70 g/mol
Exact Mass 592.26723285 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.16
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(Z)-4-((1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo(14.4.1.02,14.02,18.04,12.05,9)henicosa-4(12),5(9),10,14-tetraen-18-yl)-2-methylbut-2-enoic acid
(Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
RefChem:181977
313354-19-7
CHEMBL506527

2D Structure

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2D Structure of Scortechinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.7280 72.80%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7383 73.83%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.7033 70.33%
OATP1B3 inhibitior - 0.5475 54.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9852 98.52%
P-glycoprotein inhibitior + 0.7906 79.06%
P-glycoprotein substrate + 0.6013 60.13%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 0.7913 79.13%
CYP2D6 substrate - 0.8710 87.10%
CYP3A4 inhibition - 0.7639 76.39%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5458 54.58%
CYP2D6 inhibition - 0.8490 84.90%
CYP1A2 inhibition - 0.6304 63.04%
CYP2C8 inhibition + 0.6736 67.36%
CYP inhibitory promiscuity - 0.5659 56.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4711 47.11%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8672 86.72%
Skin irritation - 0.7116 71.16%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis + 0.5972 59.72%
Human Ether-a-go-go-Related Gene inhibition - 0.6467 64.67%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6573 65.73%
skin sensitisation - 0.7939 79.39%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7397 73.97%
Acute Oral Toxicity (c) I 0.4826 48.26%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding + 0.6530 65.30%
Glucocorticoid receptor binding + 0.8204 82.04%
Aromatase binding + 0.8217 82.17%
PPAR gamma + 0.7394 73.94%
Honey bee toxicity - 0.7269 72.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9915 99.15%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.28% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.43% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.78% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.72% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.09% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.85% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.36% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 82.34% 91.49%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.84% 80.00%
CHEMBL1871 P10275 Androgen Receptor 81.70% 96.43%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.77% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.42% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Garcinia scortechinii

Cross-Links

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PubChem 44559180
NPASS NPC233978
LOTUS LTS0209956
wikiData Q105212648