Perviridisinol B

Details

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Internal ID a641e0d0-a8f9-4749-b107-ed1a9320a748
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name (2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-(2-methylprop-1-enyl)oxolan-3-ol
SMILES (Canonical) CC(=CC1C(C(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C)O)C
SMILES (Isomeric) CC(=C[C@@H]1[C@H]([C@@H](CO1)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C)O)C
InChI InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChI Key XCEVATPMSVPKCQ-XFQKVXLTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL2331816

2D Structure

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2D Structure of Perviridisinol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.6078 60.78%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6968 69.68%
OATP2B1 inhibitior - 0.7096 70.96%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9725 97.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7333 73.33%
BSEP inhibitior - 0.4945 49.45%
P-glycoprotein inhibitior - 0.5872 58.72%
P-glycoprotein substrate - 0.7626 76.26%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7169 71.69%
CYP3A4 inhibition - 0.7992 79.92%
CYP2C9 inhibition - 0.6680 66.80%
CYP2C19 inhibition - 0.7486 74.86%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition + 0.4718 47.18%
CYP inhibitory promiscuity - 0.7295 72.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5126 51.26%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.6403 64.03%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.5464 54.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7714 77.14%
skin sensitisation - 0.8092 80.92%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8802 88.02%
Acute Oral Toxicity (c) III 0.3693 36.93%
Estrogen receptor binding + 0.7789 77.89%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.6251 62.51%
Glucocorticoid receptor binding + 0.6986 69.86%
Aromatase binding + 0.7182 71.82%
PPAR gamma + 0.6419 64.19%
Honey bee toxicity - 0.6038 60.38%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9762 97.62%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.19% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.99% 100.00%
CHEMBL204 P00734 Thrombin 91.77% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.33% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.18% 83.57%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.54% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.28% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.83% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.72% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.68% 96.77%
CHEMBL2581 P07339 Cathepsin D 81.19% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.39% 91.03%
CHEMBL1914 P06276 Butyrylcholinesterase 80.02% 95.00%

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.
Aglaia perviridis

Cross-Links

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PubChem 71658235
NPASS NPC307776
LOTUS LTS0232502
wikiData Q105325000