Mooloolabene B

Details

• Internal ID: c2ec77e1-dfc6-4829-8abb-a7537a35fab7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aR,6aS,10aS,10bR,12aS)-7,7,10a,12a-tetramethyl-4,4a,6,6a,8,9,10,10b,11,12-decahydro-1H-chrysene-1,2-dicarbaldehyde
• InChI: InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3/t18-,19-,20+,21-,23-,24+/m0/s1
• InChI Key: ZUQQZYOCHBYEJX-AIGJZXDYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₂
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.255880323 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL472502

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6306	63.06%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5340	53.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8173	81.73%
OATP1B3 inhibitior	+	0.8520	85.20%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8797	87.97%
P-glycoprotein inhibitior	+	0.5878	58.78%
P-glycoprotein substrate	-	0.8249	82.49%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8762	87.62%
CYP2C9 inhibition	-	0.6317	63.17%
CYP2C19 inhibition	+	0.5840	58.40%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8412	84.12%
CYP2C8 inhibition	-	0.7295	72.95%
CYP inhibitory promiscuity	-	0.6245	62.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5664	56.64%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.9671	96.71%
Skin irritation	-	0.6615	66.15%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8182	81.82%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5584	55.84%
skin sensitisation	+	0.8005	80.05%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5736	57.36%
Acute Oral Toxicity (c)	III	0.7410	74.10%
Estrogen receptor binding	+	0.7987	79.87%
Androgen receptor binding	-	0.5153	51.53%
Thyroid receptor binding	+	0.6842	68.42%
Glucocorticoid receptor binding	+	0.6963	69.63%
Aromatase binding	+	0.5297	52.97%
PPAR gamma	+	0.6009	60.09%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.28%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.94%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL1871	P10275	Androgen Receptor	84.18%	96.43%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.91%	92.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.62%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	81.01%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11994180
• LOTUS: LTS0022768
• wikiData: Q105384067