ITCMDBv1
IngredientID 19462

Fucoxanthin

C42H58O6

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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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Herb: 6Ingredient: 1Reference: 12Target: 12Links: 30
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19462
Core Entity Id
24814
Source Entity Count
1
Preferred Name
Fucoxanthin
Name En
Pubchem Id
5281239
Smiles Canonical
CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C
Molecular Formula
C42H58O6
Molecular Weight
658.9200
Inchikey
SJWWTRQNNRNTPU-ABBNZJFMSA-N
Inchi
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
Isomeric Smiles
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
Cas Id
Ob Score
Mol Logp
8.6922
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
11
Drug Likeness
0.0760
Polar Surface Area
96.0000
Molecular Volume
497.0000
Alogp
7.0000

Names

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

Name
Fucoxanthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fucoxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fucoxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fucoxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fucoxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fucoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
06O0TC0VSM
Role
alias
Source
HERB_v2
Preferred
No
Name
06O0TC0VSM
Role
alias
Source
itcmdb_public
Preferred
No
Name
3351-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3351-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5186
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5186
Role
alias
Source
HERB_v2
Preferred
No
Name
Fucoxanthin, all-trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
Fucoxanthin, all-trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Fucoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Fucoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
fucoxanthin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate06O0TC0VSM3351-86-8CHEBI:5186Fucoxanthin, all-trans-all-trans-Fucoxanthin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026808
Npass
NPC102843
Tcmid
7978
Sym Map
SMIT23993
Tcm Id
106041060516704
Pub Chem
5281239
Tcmbank
TCMBANKIN036879
Etcm Ingredient
Fucoxanthin
Itcmdb Generated
ITX-INGREDIENT-6E1F965EAFB4ITX-INGREDIENT-E53ABB84209D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
Mol Wt
658.9200000000002
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C
37 Flag
37
C Count
42
Mol Log P
8.692200000000005
N Count
0
O Count
6
P Count
0
S Count
0
Version
v2
In Ch Ikey
SJWWTRQNNRNTPU-ABBNZJFMSA-N
Suppress
0
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/昆布/Laminaria japonica/structure/fucoxanthin.mol2
Reference
1521, 1582
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.076
Num Hacceptors
6
Isomeric Smiles
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
Num H Acceptors
6
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C
Herb Alias Names
3351-86-8all-trans-Fucoxanthin06O0TC0VSMCHEBI:5186(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetateFucoxanthin, all-trans-
Molecular Weight
658.420
Molecular Volume
497
Molecular Weight
658.9 g/mol
Molecular Formula
C42H58O6
Molecular Formula
C42H58O6
Molecular Formula
C42H58O6
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
96
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.076