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[(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate;2-(dimethylamino)-1,3,7,9-tetramethyl-8H-purin-3-ium-6-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 3bed9b4a-aba4-49e2-8174-63db7f2f31ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate;2-(dimethylamino)-1,3,7,9-tetramethyl-8H-purin-3-ium-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H38O5S.C11H20N5O/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28;1-12(2)11-15(5)9-8(10(17)16(11)6)13(3)7-14(9)4/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28);7H2,1-6H3/q;+1/p-1/b19-17+;/t20-,21-,22-,24+,25-;/m0./s1
InChI Key ZQFUWPRQPCRAAQ-VNINRLMRSA-M
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H57N5O6S
Molecular Weight 687.90 g/mol
Exact Mass 687.40295573 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate;2-(dimethylamino)-1,3,7,9-tetramethyl-8H-purin-3-ium-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9246 92.46%
Caco-2 - 0.6860 68.60%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Plasma membrane 0.4693 46.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7539 75.39%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9310 93.10%
P-glycoprotein inhibitior + 0.7134 71.34%
P-glycoprotein substrate + 0.6537 65.37%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.6013 60.13%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.7504 75.04%
CYP2C9 inhibition - 0.6747 67.47%
CYP2C19 inhibition - 0.6609 66.09%
CYP2D6 inhibition - 0.8407 84.07%
CYP1A2 inhibition - 0.6614 66.14%
CYP2C8 inhibition + 0.6996 69.96%
CYP inhibitory promiscuity - 0.7477 74.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6027 60.27%
Eye corrosion - 0.9762 97.62%
Eye irritation - 0.9572 95.72%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8643 86.43%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6040 60.40%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9213 92.13%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.7109 71.09%
Androgen receptor binding + 0.7393 73.93%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.8158 81.58%
Aromatase binding + 0.7605 76.05%
PPAR gamma + 0.5286 52.86%
Honey bee toxicity - 0.6941 69.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL2581 P07339 Cathepsin D 99.09% 98.95%
CHEMBL261 P00915 Carbonic anhydrase I 97.92% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.12% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.90% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.83% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.73% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 91.82% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.71% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 89.53% 92.97%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.02% 82.69%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.91% 99.18%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.97% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.94% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.89% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.80% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.22% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.20% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.19% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.91% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.82% 96.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.35% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 83.25% 97.05%
CHEMBL4040 P28482 MAP kinase ERK2 82.11% 83.82%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.01% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.94% 96.43%
CHEMBL1951 P21397 Monoamine oxidase A 81.72% 91.49%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.07% 95.50%

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 90683055
LOTUS LTS0034257
wikiData Q105381437