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(1S,3R,6S,8R,11S,12S,15R,16R)-15-(6-hydroxy-6-methylhept-1-en-2-yl)-7,7,12,16-tetramethylpentacyclo[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 4e46e27c-6e28-44a4-964d-3f43d98e1aea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,6S,8R,11S,12S,15R,16R)-15-(6-hydroxy-6-methylhept-1-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC1(C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(=C)CCCC(C)(C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1(CC[C@@H]2C(=C)CCCC(C)(C)O)C)(C)C)O
InChI InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h21-24,31-32H,1,8-19H2,2-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChI Key AVYOVEVSADSTFE-IZOCJWHRSA-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 8.30
Atomic LogP (AlogP) 7.28
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,8R,11S,12S,15R,16R)-15-(6-hydroxy-6-methylhept-1-en-2-yl)-7,7,12,16-tetramethylpentacyclo[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 + 0.9960 99.60%
Caco-2 + 0.5148 51.48%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4630 46.30%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7770 77.70%
P-glycoprotein inhibitior - 0.6356 63.56%
P-glycoprotein substrate - 0.6974 69.74%
CYP3A4 substrate + 0.6498 64.98%
CYP2C9 substrate + 0.5858 58.58%
CYP2D6 substrate - 0.7285 72.85%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8126 81.26%
CYP2C19 inhibition - 0.7380 73.80%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.7885 78.85%
CYP2C8 inhibition + 0.4625 46.25%
CYP inhibitory promiscuity - 0.5608 56.08%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8931 89.31%
Skin irritation - 0.5346 53.46%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7778 77.78%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation + 0.4818 48.18%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6965 69.65%
Acute Oral Toxicity (c) III 0.4308 43.08%
Estrogen receptor binding + 0.8344 83.44%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.7992 79.92%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.6132 61.32%
Honey bee toxicity - 0.7842 78.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.20% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 96.04% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.77% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.21% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL233 P35372 Mu opioid receptor 90.37% 97.93%
CHEMBL1977 P11473 Vitamin D receptor 87.56% 99.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.26% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 86.14% 97.79%
CHEMBL2581 P07339 Cathepsin D 85.95% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.72% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.08% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.83% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.62% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.67% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.59% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.57% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.49% 93.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.04% 85.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.89% 95.50%
CHEMBL240 Q12809 HERG 80.81% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 80.78% 91.49%

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 162850614
LOTUS LTS0212421
wikiData Q104919913