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2-[(2S,4aS,8S,8aS)-8-[[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

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 bbe72337-44e5-4036-a7b1-6ca7c7bdf4a5
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name 2-[(2S,4aS,8S,8aS)-8-[[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
SMILES (Canonical) CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OCC3C(COC3C4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7
SMILES (Isomeric) C[C@@]12CCC[C@]([C@H]1C[C@H](CC2)C(C)(C)O)(C)OC[C@H]3[C@H](CO[C@@H]3C4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7
InChI InChI=1S/C35H46O7/c1-33(2,36)25-10-13-34(3)11-5-12-35(4,31(34)17-25)42-19-26-24(14-22-6-8-27-29(15-22)40-20-38-27)18-37-32(26)23-7-9-28-30(16-23)41-21-39-28/h6-9,15-16,24-26,31-32,36H,5,10-14,17-21H2,1-4H3/t24-,25-,26-,31-,32+,34-,35-/m0/s1
InChI Key MCNBQWJKHHPKBD-ONPJRHEZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O7
Molecular Weight 578.70 g/mol
Exact Mass 578.32435380 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.84
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2S,4aS,8S,8aS)-8-[[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.7354 73.54%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8332 83.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8551 85.51%
OATP1B3 inhibitior + 0.8527 85.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9927 99.27%
P-glycoprotein inhibitior + 0.8046 80.46%
P-glycoprotein substrate - 0.5682 56.82%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.5853 58.53%
CYP2D6 substrate - 0.7324 73.24%
CYP3A4 inhibition + 0.6524 65.24%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5393 53.93%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.7922 79.22%
CYP2C8 inhibition + 0.7690 76.90%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4919 49.19%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.8127 81.27%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8876 88.76%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5347 53.47%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9092 90.92%
Acute Oral Toxicity (c) III 0.4032 40.32%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.6361 63.61%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.80% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.17% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.38% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 96.04% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.23% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 93.06% 85.49%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.16% 94.80%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.84% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.04% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.63% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.14% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.58% 97.14%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 85.61% 91.43%
CHEMBL3524 P56524 Histone deacetylase 4 85.46% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 83.83% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.33% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.21% 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.
Chamaecyparis obtusa

Cross-Links

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PubChem 24757902
LOTUS LTS0032601
wikiData Q105161309