Mollugogenol F

Details

• Internal ID: 06fbacac-ed56-4649-b96d-69b0306eed54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (3R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,9-diol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)O)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@H]5C(C)(C)O)C)O)C)C)(C)C)O
• InChI: InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(27(20,5)15-13-23(25)32)9-10-22-28(6)14-11-18(26(3,4)33)24(28)19(31)17-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,24-,27+,28-,29-,30-/m1/s1
• InChI Key: ZLSHPFYEUAHIBM-QZZQDQJTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₃
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.39164552 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 58701-16-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	-	0.6541	65.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6423	64.23%
OATP2B1 inhibitior	-	0.7196	71.96%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6020	60.20%
P-glycoprotein inhibitior	-	0.6942	69.42%
P-glycoprotein substrate	-	0.8818	88.18%
CYP3A4 substrate	+	0.6556	65.56%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.7034	70.34%
CYP3A4 inhibition	-	0.9035	90.35%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.9272	92.72%
CYP2D6 inhibition	-	0.9741	97.41%
CYP1A2 inhibition	-	0.7399	73.99%
CYP2C8 inhibition	-	0.6979	69.79%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8961	89.61%
Skin irritation	+	0.6149	61.49%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7380	73.80%
skin sensitisation	-	0.5884	58.84%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8987	89.87%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	+	0.7295	72.95%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	+	0.6321	63.21%
Glucocorticoid receptor binding	+	0.7696	76.96%
Aromatase binding	+	0.7586	75.86%
PPAR gamma	+	0.5708	57.08%
Honey bee toxicity	-	0.7545	75.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9657	96.57%

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	95.58%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.85%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.62%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.19%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.91%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.06%	98.95%
CHEMBL1871	P10275	Androgen Receptor	80.13%	96.43%

Plants that contains it

• Agnorhiza bolanderi
• Anaxagorea crassipetala
• Araujia sericifera
• Arnica nevadensis
• Artemisia gmelinii
• Beyeria sulcata var. brevipes
• Bursaria spinosa
• Chloranthus tianmushanensis
• Chromolaena odorata
• Chromolaena pulchella
• Citrus × aurantium
• Craibia grandiflora
• Dendrosenecio kilimanjari
• Dipterocarpus alatus
• Drosera peltata
• Echinops amplexicaulis
• Ficus formosana
• Gardenia fosbergii
• Glinus lotoides
• Ilex affinis
• Isodon umbrosus
• Kaempferia pulchra
• Litogyne gariepina
• Odixia angusta
• Prosopis glandulosa
• Prunus laurocerasus
• Pteris plumieri
• Quercus cerris
• Salvia officinalis
• Senecio squalidus
• Seriphidium cinum
• Sesbania punicea
• Simira eliezeriana
• Sorbus pallescens
• Stenostomum lucidum
• Taxodium huegelii
• Vitex madiensis

Cross-Links

• PubChem: 101281371
• NPASS: NPC311810
• LOTUS: LTS0011174
• wikiData: Q105379126