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(1R,1'S,2'R,3S,5'S,6S,6'R,7R,9'S,10S,11R,12'R)-2'-hydroxy-2',3,6',11',12-pentamethylspiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione

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 b33e9814-cf95-477d-a608-e7fc7d6a58da
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (1R,1'S,2'R,3S,5'S,6S,6'R,7R,9'S,10S,11R,12'R)-2'-hydroxy-2',3,6',11',12-pentamethylspiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione
SMILES (Canonical) CC1C2CCC(C34CC(CC35C6CCC7(C8(O7)CC=C(C8C6OC5=O)C)C)C(=C4C2OC1=O)C)(C)O
SMILES (Isomeric) C[C@@H]1[C@@H]2CC[C@@]([C@]34C[C@H](C[C@@]35[C@@H]6CC[C@]7([C@@]8(O7)CC=C([C@@H]8[C@H]6OC5=O)C)C)C(=C4[C@H]2OC1=O)C)(C)O
InChI InChI=1S/C30H38O6/c1-14-6-11-30-20(14)23-19(8-10-27(30,5)36-30)28(25(32)35-23)12-17-13-29(28)21(15(17)2)22-18(7-9-26(29,4)33)16(3)24(31)34-22/h6,16-20,22-23,33H,7-13H2,1-5H3/t16-,17+,18+,19-,20-,22+,23+,26-,27+,28+,29-,30-/m1/s1
InChI Key OZYQGTHZYGCMID-OLPKAMGXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O6
Molecular Weight 494.60 g/mol
Exact Mass 494.26683893 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 2.10
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,1'S,2'R,3S,5'S,6S,6'R,7R,9'S,10S,11R,12'R)-2'-hydroxy-2',3,6',11',12-pentamethylspiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.6606 66.06%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8697 86.97%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6092 60.92%
BSEP inhibitior + 0.8304 83.04%
P-glycoprotein inhibitior + 0.6599 65.99%
P-glycoprotein substrate + 0.5632 56.32%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8563 85.63%
CYP3A4 inhibition - 0.6861 68.61%
CYP2C9 inhibition - 0.7517 75.17%
CYP2C19 inhibition - 0.8615 86.15%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.5428 54.28%
CYP2C8 inhibition + 0.6960 69.60%
CYP inhibitory promiscuity - 0.9644 96.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4770 47.70%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9173 91.73%
Skin irritation + 0.5514 55.14%
Skin corrosion - 0.8752 87.52%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5213 52.13%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8052 80.52%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5477 54.77%
Acute Oral Toxicity (c) II 0.3357 33.57%
Estrogen receptor binding + 0.8193 81.93%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8219 82.19%
Aromatase binding + 0.7638 76.38%
PPAR gamma + 0.6998 69.98%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9864 98.64%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.70% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 90.61% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.60% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.01% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.53% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.55% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.48% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.18% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.81% 96.61%
CHEMBL1871 P10275 Androgen Receptor 84.31% 96.43%
CHEMBL2581 P07339 Cathepsin D 82.78% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.57% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.07% 92.94%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.61% 95.71%
CHEMBL4072 P07858 Cathepsin B 80.65% 93.67%

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.
Artemisia myriantha

Cross-Links

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PubChem 162959034
LOTUS LTS0142983
wikiData Q105204264