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Anupvxrmsnoebs-xjlzvqpfsa-

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 87a6ab6c-c56a-4837-8bb9-1e4538e657d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChI Key ANUPVXRMSNOEBS-XJLZVQPFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-Dihydroxy-15-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
InChI=1/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

2D Structure

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2D Structure of Anupvxrmsnoebs-xjlzvqpfsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 - 0.6486 64.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5496 54.96%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.8021 80.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5974 59.74%
P-glycoprotein inhibitior - 0.6195 61.95%
P-glycoprotein substrate + 0.5428 54.28%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.8061 80.61%
CYP2C9 inhibition - 0.7395 73.95%
CYP2C19 inhibition - 0.8298 82.98%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.8407 84.07%
CYP2C8 inhibition - 0.6693 66.93%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6672 66.72%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9397 93.97%
Skin irritation + 0.6246 62.46%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6470 64.70%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6017 60.17%
skin sensitisation - 0.7622 76.22%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6782 67.82%
Acute Oral Toxicity (c) I 0.5936 59.36%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.6390 63.90%
Glucocorticoid receptor binding + 0.7017 70.17%
Aromatase binding + 0.7428 74.28%
PPAR gamma + 0.6240 62.40%
Honey bee toxicity - 0.7834 78.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9969 99.69%

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 97.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.31% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.94% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.53% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.47% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.86% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.39% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 90.54% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.11% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.64% 91.11%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 86.45% 93.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.41% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.95% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.61% 98.95%
CHEMBL2514 O95665 Neurotensin receptor 2 85.24% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.74% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.61% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.35% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.64% 96.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.64% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.94% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.51% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.01% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.66% 96.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.32% 97.86%

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.
Combretum quadrangulare

Cross-Links

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PubChem 10719818
LOTUS LTS0132891
wikiData Q104915423