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Sorbicillfuran B

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 a6f51aa7-78c0-49a4-b5f0-22fa14ba52c8
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name (1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-dihydroxy-21-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo[15.2.2.14,8.02,16.03,14.012,22]docosa-8,10,12(22)-triene-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36O11/c1-7-8-9-10-15(34)17-20-26-21(30(5,27(17)36)29(39)31(20,6)40)22-25-18-16(12(2)14(4)41-25)13(3)23(35)19(28(37)38)24(18)42-32(22,11-33)43-26/h7-10,12,14,20-22,25-26,33-35,40H,11H2,1-6H3,(H,37,38)/b8-7+,10-9+,17-15-/t12-,14-,20-,21+,22-,25+,26+,30-,31+,32-/m1/s1
InChI Key TUBMSENNXYWEIC-KPBJCQJCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O11
Molecular Weight 596.60 g/mol
Exact Mass 596.22576196 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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(1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-dihydroxy-21-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo[15.2.2.14,8.02,16.03,14.012,22]docosa-8,10,12(22)-triene-11-carboxylic acid
(1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-Dihydroxy-21-((2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene)-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo(15.2.2.1,.0,.0,.0,)docosa-8,10,12(22)-triene-11-carboxylate
(1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-dihydroxy-21-((2E,4E)-1-hydroxyhexa-2,4-dienylidene)-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo(15.2.2.14,8.02,16.03,14.012,22)docosa-8,10,12(22)-triene-11-carboxylic acid
(1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-Dihydroxy-21-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo[15.2.2.1,.0,.0,.0,]docosa-8,10,12(22)-triene-11-carboxylate
RefChem:184409
CHEBI:227056

2D Structure

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2D Structure of Sorbicillfuran B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9404 94.04%
Caco-2 - 0.7997 79.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7095 70.95%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.7830 78.30%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9132 91.32%
P-glycoprotein inhibitior + 0.7221 72.21%
P-glycoprotein substrate + 0.6326 63.26%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8944 89.44%
CYP3A4 inhibition - 0.7889 78.89%
CYP2C9 inhibition - 0.5461 54.61%
CYP2C19 inhibition - 0.7298 72.98%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.7221 72.21%
CYP2C8 inhibition + 0.6690 66.90%
CYP inhibitory promiscuity + 0.5360 53.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4677 46.77%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7048 70.48%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3674 36.74%
Micronuclear + 0.5633 56.33%
Hepatotoxicity + 0.5225 52.25%
skin sensitisation - 0.7064 70.64%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) III 0.5040 50.40%
Estrogen receptor binding + 0.7551 75.51%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.5739 57.39%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.7648 76.48%
Honey bee toxicity - 0.7752 77.52%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9103 91.03%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.31% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.04% 89.34%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.98% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.08% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.23% 93.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.65% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.55% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.41% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.40% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.89% 97.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.72% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.33% 93.56%
CHEMBL233 P35372 Mu opioid receptor 80.57% 97.93%
CHEMBL299 P17252 Protein kinase C alpha 80.28% 98.03%

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 146682294
LOTUS LTS0265098
wikiData Q105264664