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(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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 58e3dcd7-02c3-45d2-a410-c904b694f106
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(C(C)C)O)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC[C@H](C(C)C)O)C
InChI InChI=1S/C29H50O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-25,30-31H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+/m1/s1
InChI Key JOUSKJVOVWQKMM-TUGCLFIZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H50O2
Molecular Weight 430.70 g/mol
Exact Mass 430.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.30
Atomic LogP (AlogP) 6.83
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.5319 53.19%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5243 52.43%
OATP2B1 inhibitior - 0.5818 58.18%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9567 95.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6958 69.58%
P-glycoprotein inhibitior - 0.6880 68.80%
P-glycoprotein substrate - 0.5747 57.47%
CYP3A4 substrate + 0.6400 64.00%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate + 0.3493 34.93%
CYP3A4 inhibition - 0.8818 88.18%
CYP2C9 inhibition - 0.7515 75.15%
CYP2C19 inhibition - 0.7908 79.08%
CYP2D6 inhibition - 0.9573 95.73%
CYP1A2 inhibition - 0.5232 52.32%
CYP2C8 inhibition - 0.7479 74.79%
CYP inhibitory promiscuity - 0.7833 78.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6684 66.84%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5311 53.11%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.7532 75.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5267 52.67%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5714 57.14%
skin sensitisation - 0.5401 54.01%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8756 87.56%
Acute Oral Toxicity (c) III 0.7338 73.38%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.7739 77.39%
Thyroid receptor binding + 0.6304 63.04%
Glucocorticoid receptor binding + 0.7919 79.19%
Aromatase binding + 0.6823 68.23%
PPAR gamma + 0.5206 52.06%
Honey bee toxicity - 0.7410 74.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9582 95.82%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL240 Q12809 HERG 92.87% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.86% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.65% 90.17%
CHEMBL233 P35372 Mu opioid receptor 90.33% 97.93%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.58% 90.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.28% 95.58%
CHEMBL3837 P07711 Cathepsin L 87.06% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.28% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 85.84% 95.92%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.98% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.37% 94.75%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.09% 99.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.47% 95.52%
CHEMBL2996 Q05655 Protein kinase C delta 82.00% 97.79%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.20% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.66% 94.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.39% 90.71%

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 162967066
LOTUS LTS0245535
wikiData Q105132537