Rosamultic acid

Details

• Internal ID: 68ba6fe5-02ff-4b81-9354-ccf3cb2db665
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: (3S,3aR,5aR,5bS,7aS,10R,11R,11aS,13aS,13bR)-11-hydroxy-1,3-bis(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
• InChI: InChI=1S/C30H46O5/c1-18-9-12-30(24(33)34)14-13-26(3)20(23(30)29(18,6)35)7-8-22-27(26,4)11-10-21-25(2,17-32)15-19(16-31)28(21,22)5/h7,15,18,21-23,31-32,35H,8-14,16-17H2,1-6H3,(H,33,34)/t18-,21+,22+,23-,25-,26-,27-,28+,29-,30+/m1/s1
• InChI Key: KQDIKHGGEUXUOH-JNRFZGABSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 214285-76-4
• (3S,3aR,5aR,5bS,7aS,10R,11R,11aS,13aS,13bR)-11-hydroxy-1,3-bis(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
• AKOS040735336
• FS-7845
• HY-122928
• CS-0090479

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.5420	54.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8160	81.60%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8481	84.81%
OATP1B3 inhibitior	+	0.8366	83.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5035	50.35%
BSEP inhibitior	+	0.9304	93.04%
P-glycoprotein inhibitior	-	0.6633	66.33%
P-glycoprotein substrate	-	0.6023	60.23%
CYP3A4 substrate	+	0.6588	65.88%
CYP2C9 substrate	+	0.5759	57.59%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.8268	82.68%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.9058	90.58%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.8404	84.04%
CYP2C8 inhibition	+	0.5145	51.45%
CYP inhibitory promiscuity	-	0.7955	79.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.5342	53.42%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	-	0.6007	60.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6377	63.77%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6308	63.08%
Acute Oral Toxicity (c)	III	0.6728	67.28%
Estrogen receptor binding	+	0.7683	76.83%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.6579	65.79%
Glucocorticoid receptor binding	+	0.7888	78.88%
Aromatase binding	+	0.7547	75.47%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

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	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.55%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	83.21%	91.19%

Plants that contains it

• Rosa multiflora

Cross-Links

• PubChem: 102004711
• LOTUS: LTS0173867
• wikiData: Q105144485