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[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate

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 db51fe9a-37f0-492f-85dd-e2c0ff0af70f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name [(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O7/c1-14(2)9-8-10-15(3)20-12-11-16(4)22-21(20)13-17(5)26(24(22)31)35-28-27(34-19(7)29)25(32)23(30)18(6)33-28/h9,13,15-16,18,20,23,25,27-28,30-32H,8,10-12H2,1-7H3/t15-,16-,18-,20+,23+,25+,27-,28-/m0/s1
InChI Key YLRKCBMBJTUMPC-OHUAHMSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9298 92.98%
Caco-2 - 0.6857 68.57%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8194 81.94%
OATP1B3 inhibitior + 0.8701 87.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7870 78.70%
P-glycoprotein inhibitior - 0.4736 47.36%
P-glycoprotein substrate + 0.5192 51.92%
CYP3A4 substrate + 0.6591 65.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.8288 82.88%
CYP2C9 inhibition + 0.5187 51.87%
CYP2C19 inhibition + 0.7479 74.79%
CYP2D6 inhibition - 0.7079 70.79%
CYP1A2 inhibition + 0.8532 85.32%
CYP2C8 inhibition - 0.6026 60.26%
CYP inhibitory promiscuity - 0.5337 53.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7369 73.69%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7094 70.94%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6167 61.67%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6769 67.69%
skin sensitisation - 0.7477 74.77%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9515 95.15%
Acute Oral Toxicity (c) III 0.4591 45.91%
Estrogen receptor binding + 0.6835 68.35%
Androgen receptor binding + 0.6832 68.32%
Thyroid receptor binding + 0.5592 55.92%
Glucocorticoid receptor binding + 0.6664 66.64%
Aromatase binding + 0.5557 55.57%
PPAR gamma + 0.5609 56.09%
Honey bee toxicity - 0.8307 83.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.23% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.61% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.96% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.42% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.36% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.64% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.59% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.52% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.34% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.74% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 86.69% 93.18%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.27% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.80% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.63% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.05% 92.94%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.01% 90.24%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.36% 99.18%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.21% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.00% 91.19%

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 101247929
LOTUS LTS0177336
wikiData Q105350265