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Montanin

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 d1446c70-ffd4-4413-9cb1-a03bb7386a5f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
SMILES (Canonical) CCCCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric) CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
InChI InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1
InChI Key SNFRINMTRPQQLE-JQWAAABSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O8
Molecular Weight 560.70 g/mol
Exact Mass 560.33491849 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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C09135
66583-55-9
AC1L9C6N
NSC-282158
CHEBI:6989
DTXSID30985179
Q27107381
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(prop-1-en-2-yl)-2-undecyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

2D Structure

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2D Structure of Montanin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9084 90.84%
Caco-2 - 0.7770 77.70%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6784 67.84%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8330 83.30%
P-glycoprotein inhibitior + 0.6817 68.17%
P-glycoprotein substrate + 0.5862 58.62%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.6514 65.14%
CYP2C9 inhibition - 0.7601 76.01%
CYP2C19 inhibition - 0.7868 78.68%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.7770 77.70%
CYP2C8 inhibition + 0.5066 50.66%
CYP inhibitory promiscuity - 0.8536 85.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5989 59.89%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.5690 56.90%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7657 76.57%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5909 59.09%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7565 75.65%
Acute Oral Toxicity (c) III 0.5096 50.96%
Estrogen receptor binding + 0.7200 72.00%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding - 0.5648 56.48%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.6888 68.88%
PPAR gamma + 0.5942 59.42%
Honey bee toxicity - 0.8591 85.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6104 61.04%
Fish aquatic toxicity + 0.9903 99.03%

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 97.42% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 96.42% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 95.79% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.47% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.27% 94.80%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.02% 96.90%
CHEMBL1951 P21397 Monoamine oxidase A 87.30% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.48% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.70% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.00% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.93% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.24% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.18% 86.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.27% 92.32%
CHEMBL1937 Q92769 Histone deacetylase 2 82.09% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.88% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.81% 96.00%

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.
Micrandra spruceana
Neoboutonia mannii
Trichosanthes rosthornii

Cross-Links

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PubChem 442060
NPASS NPC100300
LOTUS LTS0072136
wikiData Q27107381