PlantaeDB Logo
Login Sign-up

Hirsutalin C

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 c78972c7-dee3-45fb-98cb-e326edcaf262
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O7/c1-7-9-23(31)33-21(8-2)27(32)35-28(6)13-12-20(30)17(4)14-22-24-16(3)10-11-19(18(5)15-29)25(24)26(28)34-22/h18-22,24-26,29-30H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21?,22+,24+,25+,26+,28+/m0/s1
InChI Key WGQGOTJWEADVEY-QXVCFRDDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C28H44O7
Molecular Weight 492.60 g/mol
Exact Mass 492.30870374 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
((1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-((2R)-1-hydroxypropan-2-yl)-9-methyl-3,13-dimethylidene-15-oxatricyclo(6.6.1.02,7)pentadecan-9-yl) 2-butanoyloxybutanoate
[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate
RefChem:146471
Hirsutalin C, (rel)-
CHEMBL1631449
SCHEMBL31741321
CHEBI:70342
Q27138683

2D Structure

Top
2D Structure of Hirsutalin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.7328 73.28%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7848 78.48%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5907 59.07%
BSEP inhibitior - 0.4808 48.08%
P-glycoprotein inhibitior + 0.5749 57.49%
P-glycoprotein substrate + 0.5783 57.83%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition + 0.8414 84.14%
CYP2C9 inhibition - 0.7196 71.96%
CYP2C19 inhibition - 0.8430 84.30%
CYP2D6 inhibition - 0.9147 91.47%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.4786 47.86%
CYP inhibitory promiscuity - 0.7862 78.62%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9055 90.55%
Skin irritation + 0.6217 62.17%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6633 66.33%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5518 55.18%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5928 59.28%
Acute Oral Toxicity (c) III 0.5463 54.63%
Estrogen receptor binding + 0.7293 72.93%
Androgen receptor binding + 0.7086 70.86%
Thyroid receptor binding - 0.5217 52.17%
Glucocorticoid receptor binding + 0.6821 68.21%
Aromatase binding + 0.6805 68.05%
PPAR gamma + 0.5233 52.33%
Honey bee toxicity - 0.7991 79.91%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9909 99.09%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.08% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.56% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 91.55% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.81% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.31% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.29% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.67% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.37% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.18% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.45% 95.50%
CHEMBL1871 P10275 Androgen Receptor 86.10% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.83% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.68% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.69% 98.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.11% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.08% 100.00%

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 50900040
LOTUS LTS0205914
wikiData Q27138683