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(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol

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 4ee8e661-a241-48f8-b344-55c1e3584aa3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name (3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O2/c1-19(2)20-11-16-30(32)23-10-9-22-26(5)14-13-24(31)25(3,4)21(26)12-15-28(22,7)29(23,8)18-17-27(20,30)6/h19-24,31-32H,9-18H2,1-8H3/t20-,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1
InChI Key DNXPKFMWGNHGAW-SUOXIBECSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-9,13b-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.5899 58.99%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5674 56.74%
OATP2B1 inhibitior - 0.5839 58.39%
OATP1B1 inhibitior + 0.9530 95.30%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5833 58.33%
P-glycoprotein inhibitior - 0.7545 75.45%
P-glycoprotein substrate - 0.8527 85.27%
CYP3A4 substrate + 0.6187 61.87%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.7034 70.34%
CYP3A4 inhibition - 0.9227 92.27%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition - 0.8829 88.29%
CYP2D6 inhibition - 0.9705 97.05%
CYP1A2 inhibition + 0.5611 56.11%
CYP2C8 inhibition - 0.8940 89.40%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8882 88.82%
Skin irritation + 0.6020 60.20%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7828 78.28%
Human Ether-a-go-go-Related Gene inhibition - 0.6597 65.97%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7925 79.25%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8948 89.48%
Acute Oral Toxicity (c) III 0.8006 80.06%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding + 0.7031 70.31%
Thyroid receptor binding + 0.6510 65.10%
Glucocorticoid receptor binding + 0.7810 78.10%
Aromatase binding + 0.7352 73.52%
PPAR gamma + 0.5524 55.24%
Honey bee toxicity - 0.6515 65.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9490 94.90%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.95% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.62% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.34% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.15% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 89.99% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.64% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 89.59% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.00% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.80% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.01% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.91% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.98% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.85% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 84.68% 92.97%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.19% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.97% 90.08%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.37% 87.16%
CHEMBL4302 P08183 P-glycoprotein 1 81.81% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.58% 89.05%
CHEMBL268 P43235 Cathepsin K 81.08% 96.85%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.77% 95.00%

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 162877877
LOTUS LTS0019440
wikiData Q104985840