ITCMDBv1
IngredientID 31903

Rhodoxanthin

C40H50O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31903
Core Entity Id
38651
Source Entity Count
1
Preferred Name
Rhodoxanthin
Name En
Pubchem Id
5281251
Smiles Canonical
CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C
Molecular Formula
C40H50O2
Molecular Weight
562.8380
Inchikey
VWXMLZQUDPCJPL-ZDHAIZATSA-N
Inchi
InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-
Isomeric Smiles
CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C
Cas Id
Ob Score
Mol Logp
10.7398
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
9
Drug Likeness
0.2620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rhodoxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodoxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodoxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhodoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
116-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
116-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7'-RETRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DION
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7'-RETRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DION
Role
alias
Source
HERB_v2
Preferred
No
Name
51V984ID9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
51V984ID9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201017050
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201017050
Role
alias
Source
HERB_v2
Preferred
No
Name
E-161F
Role
alias
Source
HERB_v2
Preferred
No
Name
E-161F
Role
alias
Source
itcmdb_public
Preferred
No
Name
RHODOXANTHIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
RHODOXANTHIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodoxanthin, all-trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodoxanthin, all-trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-51V984ID9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-51V984ID9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adiantum sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
4,5'-Retro-.Beta.,.Beta.-Carotene-3,3'-Dione, 4',5'-Didehydro-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,5'-Retro-.beta.,.beta.-Carotene-3,3'-dione, 4',5'-didehydro-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5'-retro-beta,beta-carotene-3,3'-dione,4',5'-didehydro-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-(4-keto-2,6,6-trimethyl-1-cyclohex-2-enylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6Z,6'Z,8E,8'E,10E,10'E,12E,12'E,14E,14'E)-4,4',5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-Tetracosadehydro-5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-d #
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[18-(4-keto-2,6,6-trimethyl-1-cyclohex-2-enylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01070024
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL42599
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Rhodoxanthin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one116-30-34,7'-RETRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DION51V984ID9QDTXSID201017050E-161FRHODOXANTHIN [MI]Rhodoxanthin, all-trans-UNII-51V984ID9QAdiantum sp4,5'-Retro-.Beta.,.Beta.-Carotene-3,3'-Dione, 4',5'-Didehydro-4,5'-retro-beta,beta-carotene-3,3'-dione,4',5'-didehydro-(4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone(4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one(4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-(4-keto-2,6,6-trimethyl-1-cyclohex-2-enylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one(6Z,6'Z,8E,8'E,10E,10'E,12E,12'E,14E,14'E)-4,4',5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-Tetracosadehydro-5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-d #3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one4-[18-(4-keto-2,6,6-trimethyl-1-cyclohex-2-enylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-oneLMPR01070024SCHEMBL42599all-trans-Rhodoxanthin

Cross References

Trusted external identifiers retained for this final record.

Cas
116-30-3
Herb
HBIN042282HBIN010045
Npass
NPC29355
Tcmid
18800
Tcmsp
MOL003062
Sym Map
SMIT05198
Pub Chem
52812515380108
Tcmbank
TCMBANKIN029308TCMBANKIN051633TCMBANKIN034882
Etcm Ingredient
Rhodoxanthin
Itcmdb Generated
ITX-INGREDIENT-17A2002DFBF9ITX-INGREDIENT-A131E80885F7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-
Mol Wt
562.8380000000003
Smiles
CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C
Mol Log P
10.73979999999999
Version
v1,v2
In Ch Ikey
VWXMLZQUDPCJPL-ZDHAIZATSA-N
Suppress
0
Tcm Name2
Adiantum sp
Mol2 Path
/TCM_database/2003_3d_all/7338.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.262
Num Hacceptors
2
Isomeric Smiles
CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C
Molecule Weight
562.9
Canonical Smiles
CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C
Herb Alias Names
116-30-3UNII-51V984ID9Q51V984ID9QRhodoxanthin, all-trans-RHODOXANTHIN [MI](4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-oneDTXSID201017050E-161F4,7'-RETRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DION
Molecular Weight
562.380
Molecular Weight
562.8 g/mol
Molecular Formula
C40H50O2
Molecular Formula
C40H50O2
Molecular Formula
C40H50O2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.262