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Distachyasin

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 4801b362-921f-4554-9256-dcaba0772e80
Taxonomy Benzenoids > Fluorenes
IUPAC Name (4bR,5R,9aR,10aS)-5,9a-dihydroxy-7-methoxy-11,11-dimethyl-4b,5,10,10a-tetrahydrobenzo[b]fluoren-9-one
SMILES (Canonical) CC1(C2CC3(C(=CC(=CC3=O)OC)C(C2C4=CC=CC=C41)O)O)C
SMILES (Isomeric) CC1([C@H]2C[C@]3(C(=CC(=CC3=O)OC)[C@@H]([C@H]2C4=CC=CC=C41)O)O)C
InChI InChI=1S/C20H22O4/c1-19(2)13-7-5-4-6-12(13)17-15(19)10-20(23)14(18(17)22)8-11(24-3)9-16(20)21/h4-9,15,17-18,22-23H,10H2,1-3H3/t15-,17-,18-,20+/m0/s1
InChI Key VZQCDBNQPVXLLR-TXJVSEOTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H22O4
Molecular Weight 326.40 g/mol
Exact Mass 326.15180918 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL218266
(4bR,5R,9aR,10aS)-5,9a-dihydroxy-7-methoxy-11,11-dimethyl-4b,5,10,10a-tetrahydrobenzo[b]fluoren-9-one

2D Structure

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2D Structure of Distachyasin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 - 0.5187 51.87%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5856 58.56%
P-glycoprotein inhibitior - 0.7099 70.99%
P-glycoprotein substrate - 0.6130 61.30%
CYP3A4 substrate + 0.6519 65.19%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.6348 63.48%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.6594 65.94%
CYP2D6 inhibition - 0.6338 63.38%
CYP1A2 inhibition + 0.6712 67.12%
CYP2C8 inhibition - 0.6125 61.25%
CYP inhibitory promiscuity + 0.6561 65.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5824 58.24%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.6173 61.73%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4136 41.36%
Micronuclear - 0.5841 58.41%
Hepatotoxicity - 0.6059 60.59%
skin sensitisation - 0.7247 72.47%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6060 60.60%
Acute Oral Toxicity (c) III 0.4467 44.67%
Estrogen receptor binding + 0.7166 71.66%
Androgen receptor binding + 0.6489 64.89%
Thyroid receptor binding + 0.6562 65.62%
Glucocorticoid receptor binding + 0.6163 61.63%
Aromatase binding + 0.5634 56.34%
PPAR gamma - 0.5290 52.90%
Honey bee toxicity - 0.8737 87.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9671 96.71%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.02% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.28% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.72% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.42% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.31% 99.23%
CHEMBL240 Q12809 HERG 83.95% 89.76%
CHEMBL4208 P20618 Proteasome component C5 82.22% 90.00%
CHEMBL2535 P11166 Glucose transporter 81.56% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.34% 93.99%

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.
Carex distachya

Cross-Links

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PubChem 16066853
LOTUS LTS0093538
wikiData Q105299924