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(17S,18S)-12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-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 76347e64-8666-40bf-9c6e-e715b9acaa0a
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name (17S,18S)-12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-one
SMILES (Canonical) CC(=CCCC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC6=C(C=CC(O6)(C)C)C(=C5C3=O)O)C)C
SMILES (Isomeric) CC(=CCC[C@]1([C@H]2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC6=C(C=CC(O6)(C)C)C(=C5C3=O)O)C)C
InChI InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)17-11-16-26(34)24-21(13-20-15(25(24)33)8-10-29(3,4)36-20)35-27(16)23-18(31)12-19(32)28(37-30)22(17)23/h7-8,10,12-13,17,31-33H,6,9,11H2,1-5H3/t17-,30-/m0/s1
InChI Key AKJMHCXQYHWXIY-ZOKDDAQRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (17S,18S)-12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 - 0.7357 73.57%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7476 74.76%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior + 0.9725 97.25%
P-glycoprotein inhibitior + 0.7876 78.76%
P-glycoprotein substrate + 0.6523 65.23%
CYP3A4 substrate + 0.6800 68.00%
CYP2C9 substrate - 0.5773 57.73%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.6834 68.34%
CYP2C9 inhibition - 0.7003 70.03%
CYP2C19 inhibition - 0.7105 71.05%
CYP2D6 inhibition - 0.8088 80.88%
CYP1A2 inhibition + 0.5353 53.53%
CYP2C8 inhibition + 0.6498 64.98%
CYP inhibitory promiscuity - 0.5101 51.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5919 59.19%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8420 84.20%
Skin irritation - 0.7022 70.22%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4111 41.11%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7721 77.21%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9034 90.34%
Acute Oral Toxicity (c) III 0.4771 47.71%
Estrogen receptor binding + 0.9137 91.37%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding + 0.6370 63.70%
Glucocorticoid receptor binding + 0.8696 86.96%
Aromatase binding + 0.7742 77.42%
PPAR gamma + 0.7796 77.96%
Honey bee toxicity - 0.7212 72.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9935 99.35%

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 99.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.21% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.15% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.38% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.17% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.23% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.15% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.77% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.48% 80.96%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.24% 90.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.05% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.02% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.36% 85.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.24% 91.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.35% 93.40%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.15% 80.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.13% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.91% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162880262
LOTUS LTS0150245
wikiData Q104913677