Laxiracemosin D

Details

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Internal ID 2b7feb59-0344-4a7c-82bb-759e80659bbb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-hydroxy delta-7-steroids
IUPAC Name 2-hydroxy-1-[4-[(3R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1H-pyrrol-2-yl]-2-methylpropan-1-one
SMILES (Canonical) CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5=CNC(=C5)C(=O)C(C)(C)O)C)C)C)O)C
SMILES (Isomeric) C[C@]12CC[C@H](C(C1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CNC(=C5)C(=O)C(C)(C)O)C)C)(C)C)O
InChI InChI=1S/C30H45NO3/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31-17-18)25(33)27(3,4)34/h8,16-17,19-20,23-24,31-32,34H,9-15H2,1-7H3/t19-,20-,23?,24+,28+,29-,30+/m0/s1
InChI Key QASRQJJNGUVBCC-FUIGJAHYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO3
Molecular Weight 467.70 g/mol
Exact Mass 467.33994430 g/mol
Topological Polar Surface Area (TPSA) 73.30 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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CHEMBL1215688

2D Structure

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2D Structure of Laxiracemosin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 - 0.5567 55.67%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7266 72.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.6191 61.91%
P-glycoprotein substrate - 0.7272 72.72%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7778 77.78%
CYP3A4 inhibition - 0.6192 61.92%
CYP2C9 inhibition - 0.7434 74.34%
CYP2C19 inhibition - 0.5152 51.52%
CYP2D6 inhibition - 0.8811 88.11%
CYP1A2 inhibition + 0.5712 57.12%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.7868 78.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9450 94.50%
Skin irritation - 0.6974 69.74%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7490 74.90%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8019 80.19%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8780 87.80%
Acute Oral Toxicity (c) III 0.5618 56.18%
Estrogen receptor binding + 0.7682 76.82%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding + 0.7379 73.79%
Glucocorticoid receptor binding + 0.7498 74.98%
Aromatase binding + 0.7415 74.15%
PPAR gamma + 0.6536 65.36%
Honey bee toxicity - 0.8120 81.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9660 96.60%

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 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.34% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.84% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.55% 97.25%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.97% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.37% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.35% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.31% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.80% 91.03%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.40% 85.49%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.56% 97.28%

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.
Dysoxylum laxiracemosum

Cross-Links

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PubChem 49864194
LOTUS LTS0065506
wikiData Q105217582