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Ganoderitriol M

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 c96ba4a5-c88d-4f85-a020-4664fb899a42
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H50O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22-24,32-34H,9-17H2,1-8H3/t18-,19-,22+,23+,24+,28-,29-,30+/m1/s1
InChI Key XRNFKNZQPAWPQL-YFFZAEHLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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Ganoderitriol M
AKOS040736075
(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-Dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

2D Structure

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2D Structure of Ganoderitriol M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.5465 54.65%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 0.7216 72.16%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7285 72.85%
P-glycoprotein inhibitior - 0.5483 54.83%
P-glycoprotein substrate - 0.6115 61.15%
CYP3A4 substrate + 0.6700 67.00%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.6441 64.41%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9381 93.81%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4350 43.50%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7409 74.09%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.6823 68.23%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.6825 68.25%
Glucocorticoid receptor binding + 0.7927 79.27%
Aromatase binding + 0.7351 73.51%
PPAR gamma + 0.5755 57.55%
Honey bee toxicity - 0.7349 73.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL2581 P07339 Cathepsin D 98.81% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.23% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.96% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.65% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 88.00% 93.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.55% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.85% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.45% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.11% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.11% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.69% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.99% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.48% 95.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.47% 94.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.15% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.09% 93.03%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.92% 95.42%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.85% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.83% 85.31%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.75% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.53% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.62% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 80.41% 99.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.01% 98.05%

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 137918193
LOTUS LTS0186062
wikiData Q105340614