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

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 2fd510dd-328a-4dbe-a234-2b2d8f761c89
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (3R,3aR,5aR,5bS,7aS,8S,9R,11aS,11bR,13aS,13bR)-8-methoxy-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CCC5(C4CCC(C5(C)OC)O)C)C)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CC[C@H]([C@@]5(C)OC)O)C)C)C)C)C
InChI InChI=1S/C31H54O2/c1-20(2)21-10-11-22-26(21,3)16-18-29(6)24-14-15-30(7)23(12-13-25(32)31(30,8)33-9)27(24,4)17-19-28(22,29)5/h20-25,32H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-/m1/s1
InChI Key BAZGULPPAVJJRU-KYKCYOSMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54O2
Molecular Weight 458.80 g/mol
Exact Mass 458.412380961 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.87
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.5786 57.86%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.9291 92.91%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7839 78.39%
P-glycoprotein inhibitior - 0.6820 68.20%
P-glycoprotein substrate - 0.7585 75.85%
CYP3A4 substrate + 0.6397 63.97%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6655 66.55%
CYP3A4 inhibition - 0.8610 86.10%
CYP2C9 inhibition - 0.6862 68.62%
CYP2C19 inhibition - 0.5873 58.73%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition + 0.5434 54.34%
CYP2C8 inhibition - 0.8093 80.93%
CYP inhibitory promiscuity - 0.9371 93.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8659 86.59%
Skin irritation + 0.5811 58.11%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6828 68.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5547 55.47%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7004 70.04%
skin sensitisation - 0.6412 64.12%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7384 73.84%
Acute Oral Toxicity (c) III 0.6350 63.50%
Estrogen receptor binding + 0.8316 83.16%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.6546 65.46%
Glucocorticoid receptor binding + 0.7576 75.76%
Aromatase binding + 0.7094 70.94%
PPAR gamma - 0.4871 48.71%
Honey bee toxicity - 0.6628 66.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8686 86.86%

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 96.04% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.45% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.57% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.37% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.55% 82.69%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.69% 87.16%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.22% 91.03%
CHEMBL2581 P07339 Cathepsin D 86.09% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.84% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.76% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.13% 99.18%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.84% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.61% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.55% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.74% 97.14%
CHEMBL1871 P10275 Androgen Receptor 81.72% 96.43%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 81.43% 95.52%
CHEMBL1951 P21397 Monoamine oxidase A 81.22% 91.49%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.16% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.03% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.19% 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.
Adiantum caudatum

Cross-Links

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PubChem 163049038
LOTUS LTS0037409
wikiData Q104922563