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dendronesterol B

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 7e2fef00-9b7b-444d-8387-d6b89924d9e0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(3S,5R,6R,8R,9S,10R,13S,14S,15R,17R)-3,5,6,15-tetrahydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES (Canonical) CC(C)CCCC(C)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)COC(=O)C)O
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)COC(=O)C)O
InChI InChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+/m1/s1
InChI Key JHOOMRTVCYMNBF-HMPQKCPASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O6
Molecular Weight 494.70 g/mol
Exact Mass 494.36073931 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL500908
DTXSID501193904
265121-06-0
Cholestane-3,5,6,15,18-pentol, 18-acetate, (3beta,5alpha,6beta,15beta)-
[(3S,5R,6R,8R,9S,10R,13S,14S,15R,17R)-3,5,6,15-tetrahydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

2D Structure

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2D Structure of dendronesterol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9404 94.04%
Caco-2 - 0.6939 69.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8379 83.79%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.8843 88.43%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9292 92.92%
BSEP inhibitior + 0.7579 75.79%
P-glycoprotein inhibitior - 0.5825 58.25%
P-glycoprotein substrate + 0.6791 67.91%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.9165 91.65%
CYP2C9 inhibition - 0.7810 78.10%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9687 96.87%
CYP1A2 inhibition - 0.8167 81.67%
CYP2C8 inhibition + 0.5435 54.35%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7209 72.09%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9269 92.69%
Skin irritation - 0.5357 53.57%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6642 66.42%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5923 59.23%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7975 79.75%
Acute Oral Toxicity (c) III 0.4815 48.15%
Estrogen receptor binding + 0.6369 63.69%
Androgen receptor binding + 0.7716 77.16%
Thyroid receptor binding - 0.5439 54.39%
Glucocorticoid receptor binding + 0.6675 66.75%
Aromatase binding + 0.6066 60.66%
PPAR gamma - 0.5158 51.58%
Honey bee toxicity - 0.6627 66.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9805 98.05%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.33% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.45% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.19% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.09% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.81% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 92.22% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.66% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.87% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.77% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.67% 89.05%
CHEMBL236 P41143 Delta opioid receptor 89.50% 99.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.37% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.24% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.52% 94.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.30% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 87.96% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.93% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.42% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.29% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.88% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.71% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.67% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.25% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.35% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.11% 100.00%
CHEMBL5028 O14672 ADAM10 81.09% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 80.72% 98.10%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.62% 91.65%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.15% 89.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.02% 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.
There are no matching plants.

Cross-Links

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PubChem 10601280
LOTUS LTS0084492
wikiData Q105128127