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2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;4,6-dimethylcyclohexane-1,2,3-triol

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 b637a493-3116-41d9-8259-f73d3b7fbbc5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;4,6-dimethylcyclohexane-1,2,3-triol
SMILES (Canonical) CC1CC(C(C(C1O)O)O)C.CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC1CC(C(C(C1O)O)O)C.CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
InChI InChI=1S/C42H72O14.C8H16O3/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36;1-4-3-5(2)7(10)8(11)6(4)9/h10,21-37,43-52H,9,11-19H2,1-8H3;4-11H,3H2,1-2H3
InChI Key BPOZSPKPUBDRMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H88O17
Molecular Weight 961.20 g/mol
Exact Mass 960.60215133 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;4,6-dimethylcyclohexane-1,2,3-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6939 69.39%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.8440 84.40%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6870 68.70%
P-glycoprotein inhibitior + 0.7741 77.41%
P-glycoprotein substrate - 0.6184 61.84%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.6643 66.43%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.6148 61.48%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8531 85.31%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7338 73.38%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.6890 68.90%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding - 0.5546 55.46%
Glucocorticoid receptor binding + 0.6343 63.43%
Aromatase binding + 0.6720 67.20%
PPAR gamma + 0.7310 73.10%
Honey bee toxicity - 0.5683 56.83%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9180 91.80%

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 98.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.60% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.35% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.93% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.55% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.20% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.50% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.84% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.60% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.28% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.05% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.11% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.27% 97.36%
CHEMBL259 P32245 Melanocortin receptor 4 82.08% 95.38%
CHEMBL1977 P11473 Vitamin D receptor 81.69% 99.43%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.74% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.35% 96.90%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.33% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 53399219
NPASS NPC71632