PlantaeDB Logo
Login Sign-up

(2R,5S,7R,9S,10R,12R,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-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

Top
Internal ID c74b3413-6ef4-4f73-b653-183c1a0d75f0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name (2R,5S,7R,9S,10R,12R,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
SMILES (Canonical) CC1CC1C(C)CCC(C)C2CCC3C2(CCC4=C3C(C5C6(C4(CCC(C6)O)C)O5)O)C
SMILES (Isomeric) C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=C3[C@H]([C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)O)C
InChI InChI=1S/C29H46O3/c1-16(20-14-18(20)3)6-7-17(2)21-8-9-22-24-23(11-12-27(21,22)4)28(5)13-10-19(30)15-29(28)26(32-29)25(24)31/h16-22,25-26,30-31H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,25-,26+,27-,28-,29+/m1/s1
InChI Key JHWWAUUSEPEHFV-QSYBCBNESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46O3
Molecular Weight 442.70 g/mol
Exact Mass 442.34469533 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,5S,7R,9S,10R,12R,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 + 0.5210 52.10%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4858 48.58%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8380 83.80%
OATP1B3 inhibitior + 0.9766 97.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5330 53.30%
P-glycoprotein inhibitior - 0.6001 60.01%
P-glycoprotein substrate - 0.5264 52.64%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7134 71.34%
CYP3A4 inhibition - 0.7568 75.68%
CYP2C9 inhibition - 0.6786 67.86%
CYP2C19 inhibition - 0.5977 59.77%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.6923 69.23%
CYP2C8 inhibition - 0.5852 58.52%
CYP inhibitory promiscuity - 0.7592 75.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5380 53.80%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9624 96.24%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4178 41.78%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation - 0.7712 77.12%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6324 63.24%
Acute Oral Toxicity (c) IV 0.4215 42.15%
Estrogen receptor binding + 0.6621 66.21%
Androgen receptor binding + 0.7829 78.29%
Thyroid receptor binding + 0.5908 59.08%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.5756 57.56%
PPAR gamma - 0.5182 51.82%
Honey bee toxicity - 0.7150 71.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9657 96.57%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.09% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.70% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.82% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.22% 96.38%
CHEMBL1871 P10275 Androgen Receptor 90.24% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.99% 100.00%
CHEMBL3837 P07711 Cathepsin L 84.80% 96.61%
CHEMBL2581 P07339 Cathepsin D 83.53% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.26% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.05% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 82.38% 99.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.18% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.89% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.66% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 81.24% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.75% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.71% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 80.06% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 80.04% 90.17%

Plants that contains it

Top
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

Top
PubChem 16099488
LOTUS LTS0197448
wikiData Q105128543