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Cladosporide D

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 0f86f082-7548-4a40-905c-a51c60118ad1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name (3R,4R,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILES (Canonical) CC(CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C=O)O)C)C)C
SMILES (Isomeric) C[C@H](CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)C=O)O)C)C)C
InChI InChI=1S/C25H38O3/c1-16(14-26)17-8-12-25(5)19-6-7-20-22(2,18(19)9-13-24(17,25)4)11-10-21(28)23(20,3)15-27/h6,9,15-17,20-21,26,28H,7-8,10-14H2,1-5H3/t16-,17-,20-,21-,22-,23-,24-,25+/m1/s1
InChI Key MVGVXWVKGZLRRK-IJBRNTSBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H38O3
Molecular Weight 386.60 g/mol
Exact Mass 386.28209507 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(3R,4R,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

2D Structure

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2D Structure of Cladosporide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.7569 75.69%
Blood Brain Barrier + 0.6635 66.35%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7518 75.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9018 90.18%
OATP1B3 inhibitior + 0.9719 97.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7502 75.02%
BSEP inhibitior + 0.8467 84.67%
P-glycoprotein inhibitior - 0.7628 76.28%
P-glycoprotein substrate - 0.6352 63.52%
CYP3A4 substrate + 0.6139 61.39%
CYP2C9 substrate - 0.6551 65.51%
CYP2D6 substrate - 0.7741 77.41%
CYP3A4 inhibition - 0.8299 82.99%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.8935 89.35%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.8996 89.96%
CYP2C8 inhibition - 0.6618 66.18%
CYP inhibitory promiscuity - 0.8385 83.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9813 98.13%
Skin irritation + 0.5622 56.22%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.6244 62.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7006 70.06%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7669 76.69%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4760 47.60%
Acute Oral Toxicity (c) III 0.7245 72.45%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding + 0.7166 71.66%
Thyroid receptor binding + 0.8206 82.06%
Glucocorticoid receptor binding + 0.7733 77.33%
Aromatase binding + 0.6278 62.78%
PPAR gamma + 0.5518 55.18%
Honey bee toxicity - 0.8502 85.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9768 97.68%

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 95.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.08% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.78% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.78% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.25% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.74% 90.17%

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 11143541
LOTUS LTS0182535
wikiData Q77505817