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(1R,14S,16R)-14-hydroxy-7-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-6-methoxy-5-methyl-2,17-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3(8),4,6,9,12-pentaen-11-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 e7bd56d5-d7c9-4709-b779-50f1ca93ca94
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (1R,14S,16R)-14-hydroxy-7-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-6-methoxy-5-methyl-2,17-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3(8),4,6,9,12-pentaen-11-one
SMILES (Canonical) CC1=CC2=C(C=C3C(=O)C=CC4(C3(O2)OC(C4)C(C)(C)O)O)C(=C1OC)CO
SMILES (Isomeric) CC1=CC2=C(C=C3C(=O)C=C[C@@]4([C@@]3(O2)O[C@H](C4)C(C)(C)O)O)C(=C1OC)CO
InChI InChI=1S/C21H24O7/c1-11-7-16-12(13(10-22)18(11)26-4)8-14-15(23)5-6-20(25)9-17(19(2,3)24)28-21(14,20)27-16/h5-8,17,22,24-25H,9-10H2,1-4H3/t17-,20-,21+/m1/s1
InChI Key SFLKIASEWCOYOG-UIFIKXQLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O7
Molecular Weight 388.40 g/mol
Exact Mass 388.15220310 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.40
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 (1R,14S,16R)-14-hydroxy-7-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-6-methoxy-5-methyl-2,17-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3(8),4,6,9,12-pentaen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 + 0.5078 50.78%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7420 74.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.8648 86.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8798 87.98%
P-glycoprotein inhibitior - 0.5591 55.91%
P-glycoprotein substrate - 0.5727 57.27%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.6377 63.77%
CYP2C9 inhibition - 0.6848 68.48%
CYP2C19 inhibition - 0.7025 70.25%
CYP2D6 inhibition - 0.8421 84.21%
CYP1A2 inhibition - 0.5246 52.46%
CYP2C8 inhibition + 0.4847 48.47%
CYP inhibitory promiscuity - 0.6084 60.84%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5244 52.44%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7258 72.58%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7224 72.24%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5501 55.01%
skin sensitisation - 0.7620 76.20%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8362 83.62%
Acute Oral Toxicity (c) III 0.4432 44.32%
Estrogen receptor binding + 0.7539 75.39%
Androgen receptor binding + 0.6321 63.21%
Thyroid receptor binding + 0.7237 72.37%
Glucocorticoid receptor binding + 0.7314 73.14%
Aromatase binding + 0.7775 77.75%
PPAR gamma + 0.8066 80.66%
Honey bee toxicity - 0.8891 88.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9251 92.51%

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 98.75% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.86% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.60% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.70% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL1871 P10275 Androgen Receptor 88.68% 96.43%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.85% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.53% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.33% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.39% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.85% 90.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.50% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.50% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.91% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.69% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.33% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.02% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.30% 98.00%

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 11696742
LOTUS LTS0142000
wikiData Q105251830