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(17R)-8,10,20-trichloro-3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one

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 0927b7d9-f3b7-435c-99f0-f14926ad3b75
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (17R)-8,10,20-trichloro-3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H21Cl3O7/c1-8-5-11(31)17(28)25-12(8)24-13-9(7-27(4,36-24)37-25)6-10-14(20(13)32)21(33)15-16(26(10,2)3)18(29)23(35)19(30)22(15)34/h5-6,24,31-32,34-35H,7H2,1-4H3/t24?,27-/m1/s1
InChI Key DCSXJFFMHAKCDI-LFHRXCRSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H21Cl3O7
Molecular Weight 563.80 g/mol
Exact Mass 562.035286 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.42
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (17R)-8,10,20-trichloro-3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.6615 66.15%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5778 57.78%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior - 0.4785 47.85%
P-glycoprotein substrate - 0.5909 59.09%
CYP3A4 substrate + 0.6948 69.48%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.8097 80.97%
CYP2C9 inhibition - 0.5408 54.08%
CYP2C19 inhibition - 0.8380 83.80%
CYP2D6 inhibition - 0.8569 85.69%
CYP1A2 inhibition - 0.6945 69.45%
CYP2C8 inhibition + 0.6471 64.71%
CYP inhibitory promiscuity - 0.6450 64.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8738 87.38%
Carcinogenicity (trinary) Danger 0.5422 54.22%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8177 81.77%
Skin irritation - 0.7035 70.35%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.5156 51.56%
Human Ether-a-go-go-Related Gene inhibition + 0.6681 66.81%
Micronuclear - 0.5326 53.26%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8126 81.26%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4626 46.26%
Acute Oral Toxicity (c) III 0.4055 40.55%
Estrogen receptor binding + 0.8335 83.35%
Androgen receptor binding + 0.7760 77.60%
Thyroid receptor binding + 0.6948 69.48%
Glucocorticoid receptor binding + 0.8388 83.88%
Aromatase binding + 0.7355 73.55%
PPAR gamma + 0.8274 82.74%
Honey bee toxicity - 0.8076 80.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9882 98.82%

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 99.57% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.83% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 93.06% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.06% 93.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.02% 93.99%
CHEMBL217 P14416 Dopamine D2 receptor 90.90% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.68% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.64% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.72% 96.00%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.94% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.71% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.21% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.30% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.11% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.87% 96.21%
CHEMBL1907 P15144 Aminopeptidase N 80.44% 93.31%
CHEMBL4530 P00488 Coagulation factor XIII 80.44% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.19% 95.69%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163125429
LOTUS LTS0144449
wikiData Q104975895