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Astaxanthin
- Family: Protista - Haematococcaceae
- Kingdom: Protista
- Class: Carotenoid
| Canonical Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C |
|---|---|
| InChI | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 |
| InChIKey | MQZIGYBFDRPAKN-UWFIBFSHSA-N |
| Formula | C40H52O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 596.85 |
| Rotatable Bonds | 10 |
| TPSA | 74.6 |
| LogP | 8.91 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| Exact Mass | 596.39 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haematococcus pluvialis | Haematococcaceae | Protista | 44745 |
Showing of synonyms
Astaxanthin
Astaxanthine
(3S,3'S)-Astaxanthin
Natupink
Lucantin Pink
Trans-Astaxanthin
BioAstin oleoresin
Astaxanthin (6CI)
Astaxanthin, (3S,3'S)-
UNII-8XPW32PR7I
CCRIS 7118
CHEBI:40968
HSDB 7468
3,3'-Dihydroxy-beta-carotene-4,4'-dione
ASTAXANTHIN [MI]
(3S,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
EINECS 207-451-4
ASTAXANTHIN [HSDB]
ASTAXANTHIN [VANDF]
NSC 635689
NSC-635689
ASTAXANTHIN [MART.]
Astaxanthin, all-trans-, (3S,3'S)-
ASTAXANTHIN [USP-RS]
ASTAXANTHIN [WHO-DD]
E161j
Rac-Astaxanthin
DTXSID00893777
.beta.,.beta.-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-
3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, (3S,3'S)-
3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene
ASTAXANTHIN (MART.)
ASTAXANTHIN (USP-RS)
3,3'-DIHYDROXY-4,4'-DIKETO-.BETA.-CAROTENE
All-trans-3,3'-dihydroxy-b-Carotene-4,4'-dione (8CI)
All-trans-3,3'-dihydroxy-beta-Carotene-4,4'-dione (8CI)
.beta.-Carotene-4,4'-dione, 3,3'-dihydroxy-, all-trans-
3,3'-Dihydroxy-.beta.,.beta.-carotene-4,4'-dione, (3S,3'S)-
(3S,3'S)-3,3'-DIHYDROXY-.BETA.,.BETA.-CAROTENE-4,4'-DIONE
Beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-
(S,S)-Astaxanthin
3,3'-dihydroxy-4,4'-diketo-beta-carotene
ASTAXANTHIN [INCI]
3,3'-DIHYDROXY-B,B-CAROTENE-4,4'-DIONE
DTXCID101323822
3,3'-Dihydroxy-b-carotene-4,4'-dione
3,3'-Dihydroxy-I2-carotene-4,4'-dione
3,3'-Dihydroxy-I2,I2-carotene-4,4'-dione
All-trans-3,3'-Dihydroxy-b-carotene-4,4'-dione
3, 3'-dihydroxy-beta, beta-carotene-4, 4'-dione
All-trans-3,3'-Dihydroxy-beta-carotene-4,4'-dione
(3S,3's)-3,3'-Dihydroxy-b,b-carotene-4,4'-dione
ASTAXANTHIN (CONSTITUENT OF ASTAXANTHIN ESTERS)
(3S,3's)-3,3'-Dihydroxy-I2,I2-carotene-4,4'-dione
(3R,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
Beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, all-trans-
Mqzigybfdrpakn-uwfibfshsa-n
472-61-7
Ovoester
3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
All-trans-Astaxanthin
BioAstin
AstaREAL
(3S,3'S)-all-trans-Astaxanthin
8XPW32PR7I
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
(6S,6'S)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-enone)
Algae Haematococcus pluvialis
(6S)-6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone
Astaxantin
MFCD00672621
3S,3'S-Astaxanthin
Astaxanthin (Standard)
Astaxanthin, 5% active
SCHEMBL20047
CHEMBL1255871
Astaxanthin, >=98% (HPLC)
E 161j
HY-B2163R
MSK2471
All-trans-(3S,3'S)-astaxanthin
HMS3885C08
BCP05821
HY-B2163
LMPR01070263
S3834
AKOS015841055
AKOS015895756
AC-8760
BCP9000329
CCG-270185
DB06543
All-trans-Astaxanthin, analytical standard
AS-14095
CS-0020413
NS00018032
C08580
M01303
Q413740
BRD-K51832961-001-01-4
Pubchem:
5281224
Cas:
472-61-7
Gnps:
CCMSLIB00000205451
Zinc:
ZINC000100042059
Kegg Ligand:
C08580
Chebi:
40968
Nmrshiftdb2:
60065107
Metabolights:
MTBLC40968
Chembl:
CHEMBL1255871
Comptox:
DTXSID00893777
Drugbank:
DB06543
Pdb Ligand:
AXT
CPRiL:
54915
SMILES: C1CCC(=O)C=C1C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2
Level: 1
Mol. Weight: 596.85 g/mol
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 596.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.89
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.37
- Plasma Protein Binding
- 90.66
- 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
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -0.11
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.64
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.03
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.15
- Micronucleos
- Safe
- 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
- -6577.42
- Rat (Acute)
- 2.75
- Rat (Chronic Oral)
- 2.61
- Fathead Minnow
- 25.58
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 411.83
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 5.31
- Log(P)
- 7.91
- Log S
- -6.75
- Log(Vapor Pressure)
- -12.53
- Melting Point
- 216.67
- pKa Acid
- 13.95
- pKa Basic
- 2.71
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Vitamin D(3) 25-hydroxylase | C4B644 | CPVDH_PSEAH | Pseudonocardia autotrophica | 3 | 0.9612 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.9509 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.9387 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.9106 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.8992 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8978 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8935 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8573 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 3 | 0.8496 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.8436 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.8295 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8152 |
| Cholesterol side-chain cleavage enzyme, mitochondrial | P05108 | CP11A_HUMAN | Homo sapiens | 3 | 0.8076 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8049 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7966 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 3 | 0.7912 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7589 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.7584 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7548 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7525 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7483 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7482 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7448 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7435 |
| Retinol-binding protein 2 | P50120 | RET2_HUMAN | Homo sapiens | 3 | 0.7429 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7373 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7369 |
| Vitamin D3 dihydroxylase | P18326 | CPXE_STRGO | Streptomyces griseolus | 3 | 0.7363 |
| Fatty acid-binding protein 10-A, liver basic | Q9I8L5 | FA10A_DANRE | Danio rerio | 2 | 0.7351 |
| Bacteriorhodopsin | P02945 | BACR_HALSA | Halobacterium salinarum | 3 | 0.7289 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7288 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7256 |
| Cartilage oligomeric matrix protein | P35444 | COMP_RAT | Rattus norvegicus | 3 | 0.7240 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7234 |
| Putative cytochrome P450 120 | Q59990 | CP120_SYNY3 | Synechocystis sp | 3 | 0.7217 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7215 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7214 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7195 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7186 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7182 |
| Acetylcholinesterase | P04058 | ACES_TETCF | Tetronarce californica | 3 | 0.7154 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7146 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7143 |
| Vitamin D3 dihydroxylase | P18326 | CPXE_STRGO | Streptomyces griseolus | 3 | 0.7135 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7128 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.7099 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7093 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7078 |
| Oxysterols receptor LXR-beta | P55055 | NR1H2_HUMAN | Homo sapiens | 3 | 0.7073 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7066 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7066 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7053 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7046 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7042 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7036 |
| Major pollen allergen Bet v 1-A | P15494 | BEV1A_BETPN | Betula pendula | 3 | 0.7032 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7031 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7030 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7020 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7019 |