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Gymnochrome F

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 112154a7-6a78-4f9b-9a39-1f6832ec3a3b
Taxonomy Benzenoids > Pyrenes > Benzopyrenes
IUPAC Name 6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis[(2R)-2-hydroxypentyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1,3,5,7,10(28),11,13,15,17,19(27),21,23,25-tridecaene-9,20-dione
SMILES (Canonical) CCCC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=C1Br)O)C(=O)C7=C(C(=C(C(=C67)C8=C5C(=C(C(=C8O)Br)O)C4=O)O)Br)O)O)Br)CC(CCC)O)O
SMILES (Isomeric) CCC[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=C1Br)O)C(=O)C7=C(C(=C(C(=C67)C8=C5C(=C(C(=C8O)Br)O)C4=O)O)Br)O)O)Br)C[C@@H](CCC)O)O
InChI InChI=1S/C38H28Br4O10/c1-3-5-9(43)7-11-13-14-12(8-10(44)6-4-2)28(40)36(50)24-16(14)18-17-15(13)23(35(49)27(11)39)31(45)25-19(17)21(33(47)29(41)37(25)51)22-20(18)26(32(24)46)38(52)30(42)34(22)48/h9-10,43-44,47-52H,3-8H2,1-2H3/t9-,10-/m1/s1
InChI Key VXMCGKZBNQKQJM-NXEZZACHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H28Br4O10
Molecular Weight 964.20 g/mol
Exact Mass 963.83750 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 8.92
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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CHEMBL1094578
BDBM50316411
6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis[(2R)-2-hydroxypentyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1,3,5,7,10(28),11,13,15,17,19(27),21,23,25-tridecaene-9,20-dione

2D Structure

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2D Structure of Gymnochrome F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9658 96.58%
Caco-2 - 0.7578 75.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7007 70.07%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.5352 53.52%
P-glycoprotein inhibitior - 0.4640 46.40%
P-glycoprotein substrate - 0.8174 81.74%
CYP3A4 substrate - 0.5498 54.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7811 78.11%
CYP3A4 inhibition + 0.5065 50.65%
CYP2C9 inhibition - 0.6230 62.30%
CYP2C19 inhibition - 0.8045 80.45%
CYP2D6 inhibition - 0.8302 83.02%
CYP1A2 inhibition - 0.5345 53.45%
CYP2C8 inhibition - 0.9114 91.14%
CYP inhibitory promiscuity - 0.5615 56.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8084 80.84%
Carcinogenicity (trinary) Non-required 0.5605 56.05%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.7669 76.69%
Skin irritation - 0.7184 71.84%
Skin corrosion - 0.8943 89.43%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7669 76.69%
Micronuclear - 0.6826 68.26%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.8166 81.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5639 56.39%
Acute Oral Toxicity (c) III 0.5388 53.88%
Estrogen receptor binding + 0.8329 83.29%
Androgen receptor binding - 0.5219 52.19%
Thyroid receptor binding + 0.5158 51.58%
Glucocorticoid receptor binding + 0.6896 68.96%
Aromatase binding + 0.5851 58.51%
PPAR gamma + 0.7244 72.44%
Honey bee toxicity - 0.9323 93.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.56% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.43% 96.09%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.29% 91.23%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.23% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.53% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.67% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.19% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.30% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15101872
LOTUS LTS0096999
wikiData Q105298577