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3-(7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-2-methylprop-2-enoic acid

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 51c8733b-491f-4a08-92fe-cf5a418d1720
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 3-(7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-2-methylprop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H55NO6/c1-21(2)30-18-28-32-25(29-20-38(4,5)50-39(6,7)33(29)35(32)45)17-26-27-16-23-11-12-31-40(8,42(23,10)36(27)44(30)34(26)28)13-14-43(48)41(31,9)19-24(49-43)15-22(3)37(46)47/h15,17,20,23-24,30-31,33,35,45,48H,1,11-14,16,18-19H2,2-10H3,(H,46,47)
InChI Key PLSGFSOLCKJLJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H55NO6
Molecular Weight 681.90 g/mol
Exact Mass 681.40293847 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 8.10
H-Bond Acceptor 6
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 3-(7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-2-methylprop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.8244 82.44%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5354 53.54%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9016 90.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7879 78.79%
P-glycoprotein substrate + 0.7238 72.38%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8873 88.73%
CYP3A4 inhibition - 0.6257 62.57%
CYP2C9 inhibition - 0.8614 86.14%
CYP2C19 inhibition - 0.8311 83.11%
CYP2D6 inhibition - 0.8217 82.17%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8120 81.20%
CYP inhibitory promiscuity - 0.8113 81.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4420 44.20%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.7254 72.54%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3987 39.87%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6303 63.03%
skin sensitisation - 0.8186 81.86%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6641 66.41%
Acute Oral Toxicity (c) III 0.5603 56.03%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding + 0.7227 72.27%
PPAR gamma + 0.7048 70.48%
Honey bee toxicity - 0.6708 67.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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 97.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.66% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.03% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.31% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.42% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.12% 91.49%
CHEMBL1902 P62942 FK506-binding protein 1A 88.83% 97.05%
CHEMBL340 P08684 Cytochrome P450 3A4 88.73% 91.19%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.60% 97.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.95% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 86.39% 95.62%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.75% 95.52%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.00% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.35% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.21% 95.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.11% 90.24%

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 74997499
LOTUS LTS0157583
wikiData Q104194983