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Harzianumol D

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 a768610b-3636-4384-885e-189e16599f8b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (2E,7S,8S,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3/b5-3+,6-4+/t11-,13-/m0/s1
InChI Key GGUQIBLJJDDPJR-GQOYARGUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H22O3
Molecular Weight 226.31 g/mol
Exact Mass 226.15689456 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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(2E,7S,8S,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
RefChem:145309
CHEBI:199876

2D Structure

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2D Structure of Harzianumol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9624 96.24%
Caco-2 - 0.5486 54.86%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7519 75.19%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4833 48.33%
P-glycoprotein inhibitior - 0.9618 96.18%
P-glycoprotein substrate - 0.9347 93.47%
CYP3A4 substrate - 0.6194 61.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7995 79.95%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8765 87.65%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.9219 92.19%
CYP1A2 inhibition - 0.7096 70.96%
CYP2C8 inhibition - 0.9894 98.94%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.7252 72.52%
Eye corrosion - 0.6540 65.40%
Eye irritation - 0.7164 71.64%
Skin irritation - 0.5499 54.99%
Skin corrosion - 0.7867 78.67%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4652 46.52%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.5926 59.26%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.8104 81.04%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7004 70.04%
Acute Oral Toxicity (c) III 0.5863 58.63%
Estrogen receptor binding - 0.7321 73.21%
Androgen receptor binding - 0.8472 84.72%
Thyroid receptor binding - 0.7298 72.98%
Glucocorticoid receptor binding - 0.5682 56.82%
Aromatase binding - 0.9210 92.10%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9413 94.13%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.4907 49.07%

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 93.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.59% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.11% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.74% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.80% 100.00%

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 139583846
LOTUS LTS0037185
wikiData Q75068152