Terpendole M

Details

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Internal ID c05059e2-68be-4886-b462-086a69040085
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R,2S,13R,15S,16R,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraene-15,16-diol
SMILES (Canonical) CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CC(C4(C36C2O6)O)O)CC7=C5NC8=CC=CC=C78)C)C)C
SMILES (Isomeric) CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4([C@H](C[C@@H]6[C@@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)O)C)O[C@@H]2C(O1)(C)C)C
InChI InChI=1S/C32H41NO6/c1-16(2)13-23-37-24-26(28(3,4)38-23)36-22-11-12-29(5)30(6)17(15-21(34)32(29,35)31(22)27(24)39-31)14-19-18-9-7-8-10-20(18)33-25(19)30/h7-10,13,17,21-24,26-27,33-35H,11-12,14-15H2,1-6H3/t17-,21+,22+,23+,24-,26+,27-,29-,30-,31+,32+/m1/s1
InChI Key MVICSSAKVWZSDJ-NHJVCWRJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO6
Molecular Weight 535.70 g/mol
Exact Mass 535.29338803 g/mol
Topological Polar Surface Area (TPSA) 96.50 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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SCHEMBL20869887
DTXSID601317911
222400-32-0

2D Structure

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2D Structure of Terpendole M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9605 96.05%
Caco-2 - 0.7600 76.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.3692 36.92%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9773 97.73%
P-glycoprotein inhibitior + 0.6833 68.33%
P-glycoprotein substrate + 0.6285 62.85%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.8488 84.88%
CYP2C9 inhibition - 0.7963 79.63%
CYP2C19 inhibition - 0.7821 78.21%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition + 0.5579 55.79%
CYP2C8 inhibition + 0.7011 70.11%
CYP inhibitory promiscuity - 0.8042 80.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.7172 71.72%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7127 71.27%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7889 78.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5727 57.27%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.6897 68.97%
Aromatase binding + 0.7517 75.17%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9651 96.51%

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 98.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.39% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.38% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.53% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.50% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.10% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.74% 88.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.34% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 89.26% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.87% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.82% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.05% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.96% 96.39%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.19% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 81.88% 97.05%
CHEMBL2581 P07339 Cathepsin D 81.07% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.68% 92.98%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.05% 95.93%

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.
Lolium perenne

Cross-Links

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PubChem 100964547
LOTUS LTS0111647
wikiData Q77377823