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(2R)-2-[(2R)-2-[(1'R,2S,3R,3aS,3'aR,6R,7aR,7'aR)-2-hydroxy-6-methoxy-3a,3'a,7,7,7'a-pentamethyl-4'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-1'-yl]propyl]-4-methyl-2H-furan-5-one

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 33b1f914-9b60-45b4-be8f-9bc14c44b480
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R)-2-[(2R)-2-[(1'R,2S,3R,3aS,3'aR,6R,7aR,7'aR)-2-hydroxy-6-methoxy-3a,3'a,7,7,7'a-pentamethyl-4'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-1'-yl]propyl]-4-methyl-2H-furan-5-one
SMILES (Canonical) CC1=CC(OC1=O)CC(C)C2CCC3(C2(CCC4(C3=O)C(CC5C4(CCC(C5(C)C)OC)C)O)C)C
SMILES (Isomeric) CC1=C[C@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]4(C3=O)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC)C)O)C)C
InChI InChI=1S/C31H48O5/c1-18(15-20-16-19(2)25(33)36-20)21-9-11-30(7)26(34)31(14-13-28(21,30)5)23(32)17-22-27(3,4)24(35-8)10-12-29(22,31)6/h16,18,20-24,32H,9-15,17H2,1-8H3/t18-,20-,21-,22+,23+,24-,28-,29+,30+,31-/m1/s1
InChI Key HKAFMWUZQIJIPJ-NBYGBCCTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[(2R)-2-[(1'R,2S,3R,3aS,3'aR,6R,7aR,7'aR)-2-hydroxy-6-methoxy-3a,3'a,7,7,7'a-pentamethyl-4'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-1'-yl]propyl]-4-methyl-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.6499 64.99%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7966 79.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.8021 80.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.6866 68.66%
P-glycoprotein inhibitior + 0.6522 65.22%
P-glycoprotein substrate - 0.5285 52.85%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition + 0.5309 53.09%
CYP2C9 inhibition - 0.6614 66.14%
CYP2C19 inhibition - 0.7922 79.22%
CYP2D6 inhibition - 0.9536 95.36%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition + 0.5567 55.67%
CYP inhibitory promiscuity - 0.8390 83.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6131 61.31%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9300 93.00%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7146 71.46%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5340 53.40%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6401 64.01%
Acute Oral Toxicity (c) I 0.5149 51.49%
Estrogen receptor binding + 0.7664 76.64%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.6491 64.91%
Glucocorticoid receptor binding + 0.7868 78.68%
Aromatase binding + 0.8008 80.08%
PPAR gamma + 0.5259 52.59%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.12% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.57% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.39% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.68% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.90% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.15% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.38% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.09% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.99% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.56% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.36% 95.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.21% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.98% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.55% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.24% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL1871 P10275 Androgen Receptor 80.05% 96.43%

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.
Abies veitchii

Cross-Links

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PubChem 118719788
LOTUS LTS0093362
wikiData Q105029559