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Drechmerin F

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 e05449d4-d797-4570-a653-658d2c66a714
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES (Canonical) CC12CCC3C4(C1(CCC5C2(C6=C(C5)C7=C(C=CC=C7N6)CC(C(C)(C)O)O)C)O)C(O4)C(C(O3)C(C)(C)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(C=CC=C7N6)C[C@H](C(C)(C)O)O)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O
InChI InChI=1S/C32H45NO7/c1-27(2,36)20(34)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)33-19)12-11-21-32(31)26(40-32)23(35)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,33-38H,10-15H2,1-6H3/t17-,20+,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1
InChI Key LYESATKXHSZHJC-DGWXCJBRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H45NO7
Molecular Weight 555.70 g/mol
Exact Mass 555.31960277 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-((2R)-2,3-dihydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo(13.10.0.02,12.05,11.09,11.017,25.018,23)pentacosa-17(25),18,20,22-tetraene-8,12-diol
RefChem:135784
CHEBI:215431

2D Structure

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2D Structure of Drechmerin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9112 91.12%
Caco-2 - 0.7695 76.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3367 33.67%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9414 94.14%
P-glycoprotein inhibitior + 0.6449 64.49%
P-glycoprotein substrate + 0.7289 72.89%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7532 75.32%
CYP3A4 inhibition - 0.8676 86.76%
CYP2C9 inhibition - 0.8594 85.94%
CYP2C19 inhibition - 0.8264 82.64%
CYP2D6 inhibition - 0.9060 90.60%
CYP1A2 inhibition - 0.6699 66.99%
CYP2C8 inhibition + 0.7368 73.68%
CYP inhibitory promiscuity - 0.8581 85.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.7476 74.76%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6568 65.68%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6514 65.14%
skin sensitisation - 0.8220 82.20%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5579 55.79%
Acute Oral Toxicity (c) III 0.6162 61.62%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.6053 60.53%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.7783 77.83%
PPAR gamma + 0.6546 65.46%
Honey bee toxicity - 0.7371 73.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9112 91.12%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.64% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.55% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.59% 85.31%
CHEMBL2535 P11166 Glucose transporter 90.98% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL3920 Q04759 Protein kinase C theta 89.33% 97.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.92% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.75% 98.59%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.04% 94.23%
CHEMBL3401 O75469 Pregnane X receptor 88.02% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.89% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.70% 93.04%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.65% 98.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.32% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.59% 97.05%
CHEMBL233 P35372 Mu opioid receptor 86.54% 97.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.05% 95.56%
CHEMBL240 Q12809 HERG 85.62% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.28% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.02% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.13% 94.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.28% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 83.25% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.09% 97.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.95% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.22% 100.00%
CHEMBL5028 O14672 ADAM10 81.10% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.40% 89.05%

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 139590918
LOTUS LTS0038408
wikiData Q105159270