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Peridinin

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

Canonical Smiles	C/C(=C\C=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
InChI	InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
InChIKey	UYRDHEJRPVSJFM-VSWVFQEASA-N
Formula	C₃₉H₅₀O₇
HBA	7
HBD	2
MW	630.82
Rotatable Bonds	8
TPSA	105.59
LogP	7.21
Number Rings	4
Number Aromatic Rings	0
Heavy Atom Count	46
Formal Charge	0
Fraction CSP3	0.51
Exact Mass	630.36
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Sarcophyton glaucum	Alcyoniidae	Animalia	70919

Showing of synonyms

Shaaban M, Yassin F. Y, et al. (2021). Calamusins J-K: new anti-angiogenic sesquiterpenes from Sarcophyton glaucum. Nat Prod Res, 2021, 35(24), 5720-5731.. [View] [PubMed]

Pubchem: 5289155

Cas: 33281-81-1

Gnps: CCMSLIB00000205538

Zinc: ZINC000073240896

Nmrshiftdb2: 60073676

Chembl: CHEMBL1980535

Comptox: DTXSID20903948

Drugbank: DB03001

Bindingdb: 50525245

No compound-protein relationship available.

SMILES: C1CCCCC1=C=CC=CC=CC=CC=CC=C(OC2=O)C=C2C=CC34C(O4)CCCC3

Level: 2

Mol. Weight: 630.82 g/mol

SMILES: C1CCCCC1=C=CC=CC=CC=CC=CC=C2C=CC(=O)O2

Level: 1

Mol. Weight: 630.82 g/mol

SMILES: C1CCCC(O2)C12C=CC3=CC(=C)OC3=O

Level: 1

Mol. Weight: 630.82 g/mol

SMILES: C=C=C1CCCCC1

Level: 0

Mol. Weight: 630.82 g/mol

SMILES: C12C(O2)CCCC1

Level: 0

Mol. Weight: 630.82 g/mol

SMILES: C=C1C=CC(=O)O1

Level: 0

Mol. Weight: 630.82 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.88
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.85
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 10.27

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.39
Plasma Protein Binding: 81.18
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 6.57
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.43
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.41
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 7.98
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: -24412.47
Rat (Acute): 3.71
Rat (Chronic Oral): 1.91
Fathead Minnow: 57.4
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Toxic
SR-ATAD5: Toxic
SR-HSE: Toxic
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 232.59
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 5.19
Log(P): 5.56
Log S: -6.93
Log(Vapor Pressure): -20.23
Melting Point: 167.93
pKa Acid: 10.01
pKa Basic: 4.47

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.9135
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	3	0.9124
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8990
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8973
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8910
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8648
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.8581
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8581
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8541
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	3	0.8345
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8320
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8231
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.8071
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8068
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8005
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	3	0.7922
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7872
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7866
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7856
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7833
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7820
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7764
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7743
Epoxide hydrolase	Q41415	Q41415_SOLTU	Solanum tuberosum	3	0.7700
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7677
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7659
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7604
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7584
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7541
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7535
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	3	0.7511
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7506
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7505
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7494
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7492
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	4	0.7469
Abscisic acid receptor PYL9	Q5Z8S0	PYL9_ORYSJ	Oryza sativa subsp. japonica	4	0.7466
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7464
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7437
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7428
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7389
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	4	0.7378
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7323
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7320
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7318
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7313
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7312
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	3	0.7304
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7234
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	3	0.7218
Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	CP17A_HUMAN	Homo sapiens	2	0.7214
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7213
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7195
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7169
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7147
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7116
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7112
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7097
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7079
Endoplasmin, putative	Q8I0V4	Q8I0V4_PLAF7	Plasmodium falciparum	4	0.7071
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7065
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7054
Glucocorticoid receptor	P04150	GCR_HUMAN	Homo sapiens	3	0.7044
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7042
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7012

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