Acutumosterol B - Compound Card

Acutumosterol B

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Acutumosterol B

Family: Animalia - Alcyoniidae
Kingdom: Animalia
Class: Terpenoid
- Subclass: Diterpene

Canonical Smiles	O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(OC(=O)C)(C)C)C)C)C)C
InChI	InChI=1S/C30H52O6/c1-17(8-9-18(2)27(4,5)36-19(3)31)22-10-11-23-21-14-25(34)30(35)15-20(32)12-13-29(30,7)26(21)24(33)16-28(22,23)6/h17-18,20-26,32-35H,8-16H2,1-7H3/t17-,18+,20+,21+,22-,23+,24-,25-,26-,28-,29-,30+/m1/s1
InChIKey	KAHXRRMYNXMIAB-JJHDOFBRSA-N
Formula	C₃₀H₅₂O₆
HBA	6
HBD	4
MW	508.74
Rotatable Bonds	6
TPSA	107.22
LogP	4.46
Number Rings	4
Number Aromatic Rings	0
Heavy Atom Count	36
Formal Charge	0
Fraction CSP3	0.97
Exact Mass	508.38
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Sarcophyton acutum	Alcyoniidae	Animalia	339019

Showing of synonyms

Zidan S. A. H, Abdelhamid R. A, et al. (2020). Cytotoxic polyhydroxy sterols from the Egyptian Red Sea soft coral Sarcophyton acutum. Fitoterapia, 2020, 147, 104765.. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 508.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.02
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.0
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -1.53

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.78
Plasma Protein Binding: 94.22
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 2.55
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 493.84
Hydration Free Energy: -2.99
Log(D) at pH=7.4: 4.27
Log(P): 4.78
Log S: -4.6
Log(Vapor Pressure): -9.77
Melting Point: 179.65
pKa Acid: 8.63
pKa Basic: 7.97

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9154
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8991
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8793
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8214
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7936
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7901
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7652
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7521
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	3	0.7498
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7312
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7276
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7121
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7093
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7051
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7034