Hirsutanol D

Details

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Internal ID 6f7ad730-f27c-4d77-94c8-d0b52ce66276
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
IUPAC Name (3bR,6aS,7R,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILES (Canonical) CC1=C2C3CC(CC3C(C2(CC1=O)C)O)(C)C
SMILES (Isomeric) CC1=C2[C@@H]3CC(C[C@@H]3[C@H]([C@]2(CC1=O)C)O)(C)C
InChI InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10+,13-,15+/m1/s1
InChI Key MCUHUORHNRBSNW-JLBHGKSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hirsutanol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6749 67.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.7213 72.13%
OATP2B1 inhibitior - 0.8475 84.75%
OATP1B1 inhibitior + 0.9282 92.82%
OATP1B3 inhibitior + 0.9516 95.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5866 58.66%
P-glycoprotein inhibitior - 0.9023 90.23%
P-glycoprotein substrate - 0.9209 92.09%
CYP3A4 substrate + 0.5481 54.81%
CYP2C9 substrate + 1.0000 100.00%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.7789 77.89%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.7283 72.83%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.7744 77.44%
CYP2C8 inhibition - 0.9301 93.01%
CYP inhibitory promiscuity - 0.8637 86.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4943 49.43%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.5956 59.56%
Skin irritation + 0.6306 63.06%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6501 65.01%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation + 0.5943 59.43%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6550 65.50%
Acute Oral Toxicity (c) III 0.6467 64.67%
Estrogen receptor binding - 0.8169 81.69%
Androgen receptor binding + 0.5469 54.69%
Thyroid receptor binding - 0.6300 63.00%
Glucocorticoid receptor binding - 0.5939 59.39%
Aromatase binding - 0.7740 77.40%
PPAR gamma - 0.7418 74.18%
Honey bee toxicity - 0.8498 84.98%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.29% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.33% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.02% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.65% 94.78%
CHEMBL221 P23219 Cyclooxygenase-1 83.60% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.57% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.41% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.08% 97.25%

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.
Tetradium ruticarpum

Cross-Links

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PubChem 10704869
NPASS NPC112623
LOTUS LTS0251285
wikiData Q105161443