PlantaeDB Logo
Login Sign-up

(1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol

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 749a9c8a-d8bd-48d6-bd46-8efc2a502bc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
SMILES (Canonical) CC(C)CCOC1C23CCCC(C2C(C(O1)(C45C3C(CC(C4O)C(=C)C5O)O)O)O)(C)C
SMILES (Isomeric) CC(C)CCO[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@@](O1)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O)O)(C)C
InChI InChI=1S/C25H40O7/c1-12(2)7-10-31-21-23-9-6-8-22(4,5)17(23)20(29)25(30,32-21)24-16(23)15(26)11-14(19(24)28)13(3)18(24)27/h12,14-21,26-30H,3,6-11H2,1-2,4-5H3/t14-,15-,16-,17+,18+,19+,20-,21-,23+,24-,25+/m0/s1
InChI Key HYEIYKWRVPNFES-MYMNRFDMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H40O7
Molecular Weight 452.60 g/mol
Exact Mass 452.27740361 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8302 83.02%
Caco-2 - 0.7640 76.40%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6143 61.43%
OATP2B1 inhibitior - 0.7219 72.19%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8866 88.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8077 80.77%
P-glycoprotein inhibitior - 0.7170 71.70%
P-glycoprotein substrate + 0.5331 53.31%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7977 79.77%
CYP3A4 inhibition - 0.8842 88.42%
CYP2C9 inhibition - 0.6671 66.71%
CYP2C19 inhibition - 0.7664 76.64%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.7729 77.29%
CYP2C8 inhibition + 0.4653 46.53%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7188 71.88%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.5726 57.26%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4134 41.34%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5598 55.98%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) I 0.3997 39.97%
Estrogen receptor binding + 0.6968 69.68%
Androgen receptor binding + 0.6920 69.20%
Thyroid receptor binding + 0.5952 59.52%
Glucocorticoid receptor binding + 0.5843 58.43%
Aromatase binding + 0.7535 75.35%
PPAR gamma + 0.6961 69.61%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9671 96.71%

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 98.87% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 94.97% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.09% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.45% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.87% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.48% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.89% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 84.13% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.06% 95.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.62% 92.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.51% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.36% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.46% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.22% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.49% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.18% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL238 Q01959 Dopamine transporter 80.23% 95.88%

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.
Isodon rubescens

Cross-Links

Top
PubChem 163033256
LOTUS LTS0058382
wikiData Q105035272