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(3R,16S)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.03,16.04,13.05,10.020,29.023,28]triaconta-1(18),4,6,8,10,12,19,21,23(28),24,26,29-dodecaen-15-one

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 bc4bcaea-457c-437e-ab87-b315e1f5da00
Taxonomy Benzenoids > Phenanthrenes and derivatives > Phenanthrols
IUPAC Name (3R,16S)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.03,16.04,13.05,10.020,29.023,28]triaconta-1(18),4,6,8,10,12,19,21,23(28),24,26,29-dodecaen-15-one
SMILES (Canonical) CC1=CC2=C(C=C1OC)C3=CC4=C(C(=C3C=C2OC)C)OC5(C(O4)C6=C7C=C(C(=CC7=C(C=C6C(C5=O)(C)C)O)C)OC)OC
SMILES (Isomeric) CC1=CC2=C(C=C1OC)C3=CC4=C(C(=C3C=C2OC)C)O[C@]5([C@H](O4)C6=C7C=C(C(=CC7=C(C=C6C(C5=O)(C)C)O)C)OC)OC
InChI InChI=1S/C37H36O8/c1-17-10-23-25(15-29(17)41-7)32-26(16-27(23)38)36(4,5)35(39)37(43-9)34(32)44-31-14-21-20(19(3)33(31)45-37)12-30(42-8)24-11-18(2)28(40-6)13-22(21)24/h10-16,34,38H,1-9H3/t34-,37+/m1/s1
InChI Key BTWUONYKONENGB-BLPFIKBVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H36O8
Molecular Weight 608.70 g/mol
Exact Mass 608.24101810 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.52
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,16S)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.03,16.04,13.05,10.020,29.023,28]triaconta-1(18),4,6,8,10,12,19,21,23(28),24,26,29-dodecaen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9600 96.00%
Caco-2 - 0.6945 69.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7106 71.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.8888 88.88%
P-glycoprotein substrate - 0.6085 60.85%
CYP3A4 substrate + 0.6543 65.43%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7087 70.87%
CYP3A4 inhibition - 0.6301 63.01%
CYP2C9 inhibition - 0.9505 95.05%
CYP2C19 inhibition - 0.7522 75.22%
CYP2D6 inhibition - 0.8503 85.03%
CYP1A2 inhibition - 0.5973 59.73%
CYP2C8 inhibition + 0.6348 63.48%
CYP inhibitory promiscuity - 0.8195 81.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4356 43.56%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8560 85.60%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9741 97.41%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7881 78.81%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9011 90.11%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4543 45.43%
Acute Oral Toxicity (c) III 0.6099 60.99%
Estrogen receptor binding + 0.8929 89.29%
Androgen receptor binding + 0.7296 72.96%
Thyroid receptor binding + 0.7099 70.99%
Glucocorticoid receptor binding + 0.8476 84.76%
Aromatase binding + 0.7138 71.38%
PPAR gamma + 0.7671 76.71%
Honey bee toxicity - 0.6434 64.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9337 93.37%

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 99.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.35% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.39% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 92.26% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.34% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.41% 85.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.33% 91.79%
CHEMBL4040 P28482 MAP kinase ERK2 88.30% 83.82%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.26% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.88% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.50% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.42% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.28% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 87.21% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.65% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.13% 99.15%
CHEMBL1871 P10275 Androgen Receptor 82.63% 96.43%
CHEMBL2535 P11166 Glucose transporter 81.92% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.82% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.80% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.54% 94.42%

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.
Strophioblachia fimbricalyx

Cross-Links

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PubChem 71746633
LOTUS LTS0075967
wikiData Q104945910