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Scortechinone S

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 47c74642-b224-4586-80f2-588886ede586
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (Z)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC1C(C2=C(O1)C(=C(C3=C2OC45C6CC(C(C4C3=O)OC)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)CC(C(=C)C)O)(C)C
SMILES (Isomeric) C[C@@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@]([C@H]([C@@H]4C3=O)OC)(C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)CC(C(=C)C)O)(C)C
InChI InChI=1S/C35H44O11/c1-15(2)19(36)13-18-24(37)21-25(38)22-28(42-9)33(43-10)14-20-32(7,8)46-34(30(33)41,12-11-16(3)29(39)40)35(20,22)45-27(21)23-26(18)44-17(4)31(23,5)6/h11,17,19-20,22,28,36-37H,1,12-14H2,2-10H3,(H,39,40)/b16-11-/t17-,19?,20-,22+,28+,33+,34-,35-/m1/s1
InChI Key URNSFYRCKOZPSO-IHPUXMNESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H44O11
Molecular Weight 640.70 g/mol
Exact Mass 640.28836222 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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CHEMBL450478

2D Structure

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2D Structure of Scortechinone S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9797 97.97%
Caco-2 - 0.7928 79.28%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5948 59.48%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.7574 75.74%
OATP1B3 inhibitior - 0.3985 39.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.7645 76.45%
P-glycoprotein substrate + 0.6842 68.42%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.5993 59.93%
CYP2C9 inhibition - 0.5872 58.72%
CYP2C19 inhibition - 0.5798 57.98%
CYP2D6 inhibition - 0.8627 86.27%
CYP1A2 inhibition - 0.6619 66.19%
CYP2C8 inhibition + 0.7225 72.25%
CYP inhibitory promiscuity - 0.7254 72.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5335 53.35%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8888 88.88%
Skin irritation - 0.7032 70.32%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6228 62.28%
Human Ether-a-go-go-Related Gene inhibition - 0.6520 65.20%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5455 54.55%
skin sensitisation - 0.7565 75.65%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6811 68.11%
Acute Oral Toxicity (c) I 0.4053 40.53%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding + 0.7588 75.88%
Thyroid receptor binding + 0.5755 57.55%
Glucocorticoid receptor binding + 0.7713 77.13%
Aromatase binding + 0.7772 77.72%
PPAR gamma + 0.7382 73.82%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9930 99.30%

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 98.51% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.89% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.74% 94.75%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.24% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 93.46% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.81% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.52% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.07% 96.38%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.79% 80.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.19% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.29% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.73% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.47% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.85% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.53% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.53% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.04% 91.07%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.35% 95.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.40% 95.89%
CHEMBL240 Q12809 HERG 81.28% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.68% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.06% 93.00%

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 44559272
LOTUS LTS0090012
wikiData Q105277885