PlantaeDB Logo
Login Sign-up

Actinomadurol

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 355654a3-a635-40a6-990b-e7af5d82bf08
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (4S,4aS,7R,9R,10aS)-7-ethenyl-4,9-dihydroxy-1-(hydroxymethyl)-4a,7-dimethyl-5,6,8,9,10,10a-hexahydro-4H-phenanthren-3-one
SMILES (Canonical) CC1(CCC2=C(C1)C(CC3C2(C(C(=O)C=C3CO)O)C)O)C=C
SMILES (Isomeric) C[C@]1(CCC2=C(C1)[C@@H](C[C@@H]3[C@@]2([C@@H](C(=O)C=C3CO)O)C)O)C=C
InChI InChI=1S/C19H26O4/c1-4-18(2)6-5-13-12(9-18)15(21)8-14-11(10-20)7-16(22)17(23)19(13,14)3/h4,7,14-15,17,20-21,23H,1,5-6,8-10H2,2-3H3/t14-,15+,17+,18+,19+/m0/s1
InChI Key BUUHDERFHDMSIH-ZPKKHLQPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C19H26O4
Molecular Weight 318.40 g/mol
Exact Mass 318.18310931 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
CHEMBL3946802

2D Structure

Top
2D Structure of Actinomadurol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 + 0.4904 49.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8362 83.62%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5874 58.74%
BSEP inhibitior + 0.6434 64.34%
P-glycoprotein inhibitior - 0.8973 89.73%
P-glycoprotein substrate - 0.7131 71.31%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.7049 70.49%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.8939 89.39%
CYP2C8 inhibition - 0.7352 73.52%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7237 72.37%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8516 85.16%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4325 43.25%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.6340 63.40%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5647 56.47%
Acute Oral Toxicity (c) III 0.6869 68.69%
Estrogen receptor binding + 0.6035 60.35%
Androgen receptor binding + 0.6662 66.62%
Thyroid receptor binding + 0.6530 65.30%
Glucocorticoid receptor binding + 0.7928 79.28%
Aromatase binding + 0.6442 64.42%
PPAR gamma - 0.6439 64.39%
Honey bee toxicity - 0.8246 82.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9881 98.81%

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 98.61% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.15% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.63% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 85.97% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.03% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 83.23% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.99% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 81.28% 95.52%
CHEMBL1902 P62942 FK506-binding protein 1A 80.86% 97.05%
CHEMBL1977 P11473 Vitamin D receptor 80.08% 99.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.07% 90.71%

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 132525351
LOTUS LTS0028932
wikiData Q104946318