Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13660
- Core Entity Id
- 18354
- Source Entity Count
- 1
- Preferred Name
- Canthaxanthin
- Name En
- Pubchem Id
- 5281227
- Smiles Canonical
- C1(=O)C(C([H])([H])[H])=C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([H])[H])\C([H])=C([H]) \[C@]2([H])C([H])=C(C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]
- Molecular Formula
- C40H52O2
- Molecular Weight
- 564.8540
- Inchikey
- FDSDTBUPSURDBL-DKLMTRRASA-N
- Inchi
- InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
- Isomeric Smiles
- CC1=C(C(CCC1=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)CCC2(C)C)C)\C)\C)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 10.9638
- Num H Donors
- 0
- Num H Acceptors
- 2
- 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
Canthaxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Canthaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Canthaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canthaxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canthaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海虾;金鱼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI XIAKihinouye;JIN YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prawn;Crucian Carp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
514-78-3
Role
alias
Source
HERB_v2
Preferred
No
Name
514-78-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cantaxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantaxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Canthaxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Canthaxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carophyll Red
Role
alias
Source
HERB_v2
Preferred
No
Name
Carophyll Red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Food orange 8
Role
alias
Source
HERB_v2
Preferred
No
Name
Food orange 8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orobronze
Role
alias
Source
HERB_v2
Preferred
No
Name
Orobronze
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roxanthin Red 10
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roxanthin Red 10
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta-Carotene-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta-Carotene-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海虾;金鱼HAI XIAKihinouye;JIN YUPrawn;Crucian Carp514-78-3CantaxanthinCantaxanthineCanthaxanthineCarophyll RedFood orange 8OrobronzeRoxanthin Red 10beta,beta-Carotene-4,4'-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
514-78-3
Hit
C1213
Herb
HBIN019612HBIN019613
Npass
NPC4638
Tcmid
3095
Tcmsp
MOL010227
Sym Map
SMIT22815SMIT11289
Tcm Id
1257412575157391574019680219362193721938
Pub Chem
5281227
Tcmbank
TCMBANKIN053898TCMBANKIN059719
Etcm Ingredient
Canthaxanthin
Itcmdb Generated
ITX-INGREDIENT-67995A84F3CFITX-INGREDIENT-6DB7D8D83BACITX-INGREDIENT-C5ACD135D413
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Mol Wt
564.8540000000003
Smiles
C1(=O)C(C([H])([H])[H])=C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([H])[H])\C([H])=C([H])
\[C@]2([H])C([H])=C(C([H])([H])[H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Mol Log P
10.96379999999999
Version
v2
In Ch Ikey
FDSDTBUPSURDBL-DKLMTRRASA-N
Suppress
0
Tcm Name
海虾;金鱼
Tcm Name2
HAI XIAKihinouye;JIN YU
Mol2 Path
/TCM_database/2003_3d_all/1147.mol2
Reference
6, 1582
Num Hdonors
0
Tcm Name En
Prawn;Crucian Carp
Drug Likeness
0.247
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(CCC1=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)CCC2(C)C)C)\C)\C)/C)/C
Canonical Smiles
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
Herb Alias Names
514-78-3CanthaxanthineOrobronzeCarophyll RedCantaxanthinbeta,beta-Carotene-4,4'-dioneFood orange 8Roxanthin Red 10Cantaxanthine
Molecular Weight
564.400
Molecular Weight
564.8 g/mol
Molecular Formula
C40H52O2
Molecular Formula
C39H50O2
Molecular Formula
C40H52O2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.789
Quantitative Estimate Of Drug Likeness（Qed）
0.247