(3S,4S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol

Details

• Internal ID: 7d3d19e5-b8c4-49d3-b360-cb7dab857397
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: (3S,4S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
• SMILES (Canonical): CC1(CCC2(CC=C3C4(CCC5C(C4CCC3(C2C1)C)(CCC(C5(C)CO)O)C)C)C)C
• SMILES (Isomeric): C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4(C3=CC2)C)(C)CO)O)C)C)(C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)16-17-26(3)12-8-20-27(4)13-10-22-28(5,15-11-24(32)30(22,7)19-31)21(27)9-14-29(20,6)23(26)18-25/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26-,27-,28+,29+,30+/m0/s1
• InChI Key: KKRMSRSBQDPUTO-ODAROHGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.5605	56.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5277	52.77%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6268	62.68%
BSEP inhibitior	+	0.8535	85.35%
P-glycoprotein inhibitior	-	0.7003	70.03%
P-glycoprotein substrate	-	0.7763	77.63%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.7949	79.49%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8319	83.19%
CYP2C8 inhibition	-	0.7507	75.07%
CYP inhibitory promiscuity	-	0.7143	71.43%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6458	64.58%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9248	92.48%
Skin irritation	-	0.6426	64.26%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3772	37.72%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7101	71.01%
skin sensitisation	-	0.7136	71.36%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5546	55.46%
Acute Oral Toxicity (c)	III	0.7669	76.69%
Estrogen receptor binding	+	0.8479	84.79%
Androgen receptor binding	+	0.6564	65.64%
Thyroid receptor binding	+	0.6441	64.41%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.7125	71.25%
PPAR gamma	+	0.5787	57.87%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9549	95.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.72%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.66%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.51%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.49%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.17%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.04%	82.69%

Plants that contains it

• Parsonsia alboflavescens

Cross-Links

• PubChem: 162994505
• LOTUS: LTS0267809
• wikiData: Q105142331