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Antibiotic 8006-I

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 3b233506-e8db-4ea9-9a74-6c75a44f9495
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (3E,5E,7E,9E,11E,13E,15E,17E,19E)-21-oxodocosa-3,5,7,9,11,13,15,17,19-nonaenoic acid
SMILES (Canonical) CC(=O)C=CC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)O
SMILES (Isomeric) CC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC(=O)O
InChI InChI=1S/C22H24O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-19H,20H2,1H3,(H,24,25)/b3-2+,6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+
InChI Key QOCSVHWEJHBECQ-NNYWEXMQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O3
Molecular Weight 336.40 g/mol
Exact Mass 336.17254462 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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8006 I
8006-I
82029-16-1
Antibiotic 8006I
RefChem:107367
(3E,5E,7E,9E,11E,13E,15E,17E,19E)-21-oxodocosa-3,5,7,9,11,13,15,17,19-nonaenoic acid

2D Structure

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2D Structure of Antibiotic 8006-I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 - 0.6999 69.99%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8245 82.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9066 90.66%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6808 68.08%
P-glycoprotein inhibitior - 0.8054 80.54%
P-glycoprotein substrate - 0.9847 98.47%
CYP3A4 substrate - 0.6832 68.32%
CYP2C9 substrate - 0.7659 76.59%
CYP2D6 substrate - 0.9025 90.25%
CYP3A4 inhibition - 0.9535 95.35%
CYP2C9 inhibition - 0.9690 96.90%
CYP2C19 inhibition - 0.9644 96.44%
CYP2D6 inhibition - 0.9687 96.87%
CYP1A2 inhibition - 0.9618 96.18%
CYP2C8 inhibition - 0.9749 97.49%
CYP inhibitory promiscuity - 0.9831 98.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5038 50.38%
Carcinogenicity (trinary) Non-required 0.7610 76.10%
Eye corrosion + 0.9819 98.19%
Eye irritation - 0.7433 74.33%
Skin irritation + 0.8972 89.72%
Skin corrosion + 0.9895 98.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7217 72.17%
Micronuclear - 0.7467 74.67%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation + 0.6220 62.20%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5952 59.52%
Acute Oral Toxicity (c) III 0.8426 84.26%
Estrogen receptor binding + 0.7470 74.70%
Androgen receptor binding - 0.8074 80.74%
Thyroid receptor binding - 0.6403 64.03%
Glucocorticoid receptor binding + 0.5786 57.86%
Aromatase binding + 0.6721 67.21%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.9652 96.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity - 0.6196 61.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.30% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 90.62% 83.82%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.05% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.49% 99.17%

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 129010991
LOTUS LTS0046348
wikiData Q105224807