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16alpha-Hydroxymollic acid

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 42d9bfa8-9432-4382-b6e1-b8dc8b681447
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(CCC=C(C)C)C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O
SMILES (Isomeric) C[C@H](CCC=C(C)C)[C@H]1[C@@H](C[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)O
InChI InChI=1S/C30H48O5/c1-17(2)8-7-9-18(3)24-19(31)15-27(5)20-10-11-21-28(6,25(34)35)22(32)14-23(33)30(21)16-29(20,30)13-12-26(24,27)4/h8,18-24,31-33H,7,9-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChI Key VWNUHNZMJZXAEG-KBXQAUFNSA-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 6.50
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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CHEMBL467206

2D Structure

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2D Structure of 16alpha-Hydroxymollic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.6233 62.33%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6782 67.82%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.7887 78.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6985 69.85%
P-glycoprotein inhibitior - 0.5527 55.27%
P-glycoprotein substrate - 0.5719 57.19%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.8589 85.89%
CYP2C9 inhibition - 0.6537 65.37%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.8606 86.06%
CYP2C8 inhibition - 0.7152 71.52%
CYP inhibitory promiscuity - 0.8197 81.97%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9507 95.07%
Skin irritation + 0.5962 59.62%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7415 74.15%
Human Ether-a-go-go-Related Gene inhibition - 0.3747 37.47%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6911 69.11%
skin sensitisation - 0.7011 70.11%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7913 79.13%
Acute Oral Toxicity (c) I 0.7167 71.67%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7659 76.59%
Thyroid receptor binding + 0.6635 66.35%
Glucocorticoid receptor binding + 0.7434 74.34%
Aromatase binding + 0.7992 79.92%
PPAR gamma + 0.6108 61.08%
Honey bee toxicity - 0.8259 82.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.40% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.13% 95.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.02% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.84% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.65% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.85% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 89.91% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL236 P41143 Delta opioid receptor 89.00% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.46% 91.11%
CHEMBL3837 P07711 Cathepsin L 88.23% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.01% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.72% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.44% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.19% 93.56%
CHEMBL2581 P07339 Cathepsin D 84.65% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.05% 85.31%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.04% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.85% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.64% 85.14%
CHEMBL2514 O95665 Neurotensin receptor 2 83.58% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.52% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.44% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.72% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.59% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.32% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.98% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.81% 95.58%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 81.31% 93.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.71% 96.47%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.51% 96.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.46% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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.
Acalypha communis

Cross-Links

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PubChem 11092158
LOTUS LTS0005165
wikiData Q105298186