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(3R,3aR,5aR,5bR,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,10-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 f1c2ac87-f086-4b00-a258-192a38154a2b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,3aR,5aR,5bR,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,10-diol
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)C
InChI InChI=1S/C30H50O2/c1-18(2)19-9-12-24-27(19,5)15-16-29(7)21-10-11-23-26(3,4)25(32)22(31)17-28(23,6)20(21)13-14-30(24,29)8/h13,18-19,21-25,31-32H,9-12,14-17H2,1-8H3/t19-,21+,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1
InChI Key VYOJOVGFTDBXJG-HMVWIYFXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.00
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,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.5556 55.56%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6462 64.62%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9735 97.35%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6375 63.75%
P-glycoprotein inhibitior - 0.7342 73.42%
P-glycoprotein substrate - 0.6700 67.00%
CYP3A4 substrate + 0.6162 61.62%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7127 71.27%
CYP3A4 inhibition - 0.9037 90.37%
CYP2C9 inhibition - 0.8837 88.37%
CYP2C19 inhibition - 0.6841 68.41%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8385 83.85%
CYP2C8 inhibition - 0.7238 72.38%
CYP inhibitory promiscuity - 0.8025 80.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5537 55.37%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9580 95.80%
Skin irritation + 0.5664 56.64%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4464 44.64%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6093 60.93%
skin sensitisation - 0.5695 56.95%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8810 88.10%
Acute Oral Toxicity (c) III 0.6307 63.07%
Estrogen receptor binding + 0.7845 78.45%
Androgen receptor binding + 0.7233 72.33%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.8116 81.16%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.5500 55.00%
Honey bee toxicity - 0.7875 78.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9833 98.33%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.45% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 94.23% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.52% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.29% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.76% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.30% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 86.49% 95.93%
CHEMBL2581 P07339 Cathepsin D 86.32% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.05% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.99% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.36% 97.14%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.21% 93.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.09% 94.78%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.14% 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 101280158
LOTUS LTS0151289
wikiData Q104396121