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Isolactarorufin

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 5f994f22-f4e0-4c67-a32b-87ab556f1a45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2,8-dihydroxy-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridecan-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22O4/c1-12(2)4-8-9(5-12)13(3,18)15-6-14(15,10(8)16)7-19-11(15)17/h8-10,16,18H,4-7H2,1-3H3
InChI Key VXHVLJHZFYIFJE-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O4
Molecular Weight 266.33 g/mol
Exact Mass 266.15180918 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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ISOLACTARORUFIN
2,8-Dihydroxy-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridecan-10-one
Lactarorufin C
NSC312034
DTXSID80977564
AKOS040734638
NSC-312034
NCGC00385871-01
4,8-Dihydroxy-6,6,8-trimethylhexahydro-1H,3H,4H-3a,8a-methanoindeno[5,6-c]furan-1-one
NCGC00385871-01_C15H22O4_2,8-Dihydroxy-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.0~1,9~.0~3,7~]tridecan-10-one

2D Structure

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2D Structure of Isolactarorufin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9694 96.94%
Caco-2 + 0.5340 53.40%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6891 68.91%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.9468 94.68%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6434 64.34%
P-glycoprotein inhibitior - 0.9339 93.39%
P-glycoprotein substrate - 0.8595 85.95%
CYP3A4 substrate + 0.5635 56.35%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7904 79.04%
CYP3A4 inhibition - 0.8426 84.26%
CYP2C9 inhibition - 0.6758 67.58%
CYP2C19 inhibition - 0.7210 72.10%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.7289 72.89%
CYP2C8 inhibition - 0.9186 91.86%
CYP inhibitory promiscuity - 0.8990 89.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6609 66.09%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6785 67.85%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7464 74.64%
Acute Oral Toxicity (c) III 0.4404 44.04%
Estrogen receptor binding + 0.5424 54.24%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding - 0.5157 51.57%
Glucocorticoid receptor binding - 0.5294 52.94%
Aromatase binding + 0.5490 54.90%
PPAR gamma - 0.6285 62.85%
Honey bee toxicity - 0.8587 85.87%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9834 98.34%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.91% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.70% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.61% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.57% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.71% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.58% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.87% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.66% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 329432
LOTUS LTS0147723
wikiData Q82962767