PlantaeDB Logo
Login Sign-up

(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13S,13aR,13bS)-5a,5b,8,8,11a,13,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

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

Top
Internal ID f57ca532-a036-4af5-bc06-318f6c1cb523
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name (7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13S,13aR,13bS)-5a,5b,8,8,11a,13,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
SMILES (Canonical) CC1CC2C3(CCCC(C3CCC2(C4(C1C5(CCC(C5CC4)C(C)CCC(C(C(CO)O)O)O)C)C)C)(C)C)C
SMILES (Isomeric) C[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@]4([C@H]1[C@]5(CC[C@@H]([C@@H]5CC4)[C@H](C)CCC(C(C(CO)O)O)O)C)C)C)(C)C)C
InChI InChI=1S/C36H64O4/c1-22(10-11-26(38)30(40)27(39)21-37)24-12-17-33(5)25(24)13-18-36(8)31(33)23(2)20-29-34(6)16-9-15-32(3,4)28(34)14-19-35(29,36)7/h22-31,37-40H,9-21H2,1-8H3/t22-,23+,24-,25+,26?,27?,28+,29-,30?,31-,33+,34+,35-,36-/m1/s1
InChI Key KCRHAECLNGOCMY-LOGOXDSBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H64O4
Molecular Weight 560.90 g/mol
Exact Mass 560.48046052 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13S,13aR,13bS)-5a,5b,8,8,11a,13,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9387 93.87%
Caco-2 - 0.7974 79.74%
Blood Brain Barrier + 0.6635 66.35%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5395 53.95%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7858 78.58%
BSEP inhibitior - 0.8719 87.19%
P-glycoprotein inhibitior - 0.4314 43.14%
P-glycoprotein substrate - 0.6044 60.44%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.6198 61.98%
CYP2D6 substrate - 0.7208 72.08%
CYP3A4 inhibition - 0.8508 85.08%
CYP2C9 inhibition - 0.7856 78.56%
CYP2C19 inhibition - 0.8533 85.33%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.7953 79.53%
CYP2C8 inhibition - 0.5618 56.18%
CYP inhibitory promiscuity - 0.8958 89.58%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.7385 73.85%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.6679 66.79%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.7719 77.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6608 66.08%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6955 69.55%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9201 92.01%
Acute Oral Toxicity (c) III 0.6500 65.00%
Estrogen receptor binding + 0.6266 62.66%
Androgen receptor binding + 0.7892 78.92%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.6166 61.66%
PPAR gamma + 0.5616 56.16%
Honey bee toxicity - 0.7901 79.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9192 91.92%

Targets

Top

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 99.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.02% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.98% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.55% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL3837 P07711 Cathepsin L 89.41% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.28% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.24% 96.61%
CHEMBL2581 P07339 Cathepsin D 87.20% 98.95%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 86.99% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 86.69% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.28% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.93% 86.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.35% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.27% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.26% 93.04%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.66% 95.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.56% 93.56%
CHEMBL1871 P10275 Androgen Receptor 81.61% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.38% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 81.28% 94.75%
CHEMBL206 P03372 Estrogen receptor alpha 80.91% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.65% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.01% 95.89%

Plants that contains it

Top
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

Top
PubChem 101050651
LOTUS LTS0209386
wikiData Q105138904