ITCMDBv1
IngredientID 11704

Astaxanthin

C40H52O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11704
Core Entity Id
16179
Source Entity Count
1
Preferred Name
Astaxanthin
Name En
Pubchem Id
5281224
Smiles Canonical
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
Molecular Formula
C40H52O4
Molecular Weight
596.8520
Inchikey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
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
Isomeric Smiles
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C
Cas Id
Ob Score
Mol Logp
8.9054
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
10
Drug Likeness
0.2470
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Astaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astaxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
astaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3'S)-Astaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3'S)-Astaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
472-61-7
Role
alias
Source
HERB_v2
Preferred
No
Name
472-61-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AstaREAL
Role
alias
Source
HERB_v2
Preferred
No
Name
AstaREAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astaxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Astaxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
BioAstin
Role
alias
Source
HERB_v2
Preferred
No
Name
BioAstin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natupink
Role
alias
Source
HERB_v2
Preferred
No
Name
Natupink
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ovoester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ovoester
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Astaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Astaxanthin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,3'S)-Astaxanthin3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene472-61-7AstaREALAstaxanthineBioAstinNatupinkOvoesterall-trans-Astaxanthin

Cross References

Trusted external identifiers retained for this final record.

Hit
C0503
Herb
HBIN017178
Npass
NPC74086
Tcmid
1921
Sym Map
SMIT22452
Tcm Id
10135109521095310954109551095610957109581095912313155451636917639176401771617717177181771917720177211772217723195882155921560215612156221563215642156521566215672169421695
Pub Chem
5281224
Tcmbank
TCMBANKIN011066
Drug Bank
DB06543
Itcmdb Generated
ITX-INGREDIENT-E6CE525B9316

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
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
Mol Wt
596.8520000000002
Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
Mol Log P
8.905400000000004
Version
v2
In Ch Ikey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.247
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C
Canonical Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
Herb Alias Names
472-61-7OvoesterAstaxanthine3,3'-Dihydroxy-beta,beta-carotene-4,4'-dioneall-trans-AstaxanthinBioAstin(3S,3'S)-AstaxanthinAstaREALNatupink
Molecular Weight
596.8 g/mol
Molecular Formula
C40H52O4
Molecular Formula
C40H52O4
Num Rotatable Bonds
10