ITCMDBv1
IngredientID 2633

Flavoxanthin

C40H56O3

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

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2633
Core Entity Id
6115
Source Entity Count
1
Preferred Name
Flavoxanthin
Name En
Pubchem Id
20054913
Smiles Canonical
CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O
Molecular Formula
C40H56O3
Molecular Weight
584.8850
Inchikey
JRHJXXLCNATYLS-NGZWBNMCSA-N
Inchi
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1
Isomeric Smiles
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O
Cas Id
512-29-8
Ob Score
57.8800
Mol Logp
10.0046
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
9
Drug Likeness
0.2050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,6S,7Ar)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-Hydroxy-2,6,6-Trimethyl-1-Cyclohex-2-Enyl]-1,5,10,14-Tetramethylhexadeca-1,3,5,7,9,11,13,15-Octaenyl]-2,4,4,7A-Tetramethyl-6,7-Dihydro-5H-Benzofuran-6-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,6S,7Ar)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-Hydroxy-2,6,6-Trimethyl-1-Cyclohex-2-Enyl]-1,5,10,14-Tetramethylhexadeca-1,3,5,7,9,11,13,15-Octaenyl]-2,4,4,7A-Tetramethyl-6,7-Dihydro-5H-Benzofuran-6-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e)-16-[(1r,4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-benzofuran-6-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e)-16-[(1r,4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-benzofuran-6-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,8-epoxy-5,8-dihydro-beta,ε-carotene-3,3'-diol; (3s,3'r,5r,6'r,8r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,8-epoxy-5,8-dihydro-beta,ε-carotene-3,3'-diol; (3s,3'r,5r,6'r,8r)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,8-epoxy-5,8-dihydro-beta,ε-carotene-3,3'-diol; (3s,3'r,5r,6'r,8r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavoxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavoxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flavoxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavoxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,5R,6'R,8R)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,5R,6'R,8R)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.GAMMA.-CAROTENE-3,3'-DIOL, 5,8-EPOXY-5,8-DIHYDRO-
Role
alias
Source
HERB_v2
Preferred
No
Name
.GAMMA.-CAROTENE-3,3'-DIOL, 5,8-EPOXY-5,8-DIHYDRO-
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-29-8
Role
alias
Source
TCMBank
Preferred
No
Name
512-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
ALL-TRANS-FLAVOXANTHIN
Role
alias
Source
HERB_v2
Preferred
No
Name
ALL-TRANS-FLAVOXANTHIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08594
Role
alias
Source
TCMBank
Preferred
No
Name
CHRYSTEMAXANTHIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHRYSTEMAXANTHIN
Role
alias
Source
HERB_v2
Preferred
No
Name
FLAVOXANTHIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
FLAVOXANTHIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR01070271
Role
alias
Source
TCMBank
Preferred
No
Name
S1D2WO17XX
Role
alias
Source
HERB_v2
Preferred
No
Name
S1D2WO17XX
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL42190
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL42190
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S1D2WO17XX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S1D2WO17XX
Role
alias
Source
itcmdb_public
Preferred
No
Name
flavoxanthin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,6S,7Ar)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-Hydroxy-2,6,6-Trimethyl-1-Cyclohex-2-Enyl]-1,5,10,14-Tetramethylhexadeca-1,3,5,7,9,11,13,15-Octaenyl]-2,4,4,7A-Tetramethyl-6,7-Dihydro-5H-Benzofuran-6-Ol5,8-epoxy-5,8-dihydro-beta,ε-carotene-3,3'-diol; (3s,3'r,5r,6'r,8r)-form(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-ol(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol(3S,3'R,5R,6'R,8R)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol.GAMMA.-CAROTENE-3,3'-DIOL, 5,8-EPOXY-5,8-DIHYDRO-512-29-8ALL-TRANS-FLAVOXANTHINC08594CHRYSTEMAXANTHINFLAVOXANTHIN [MI]LMPR01070271S1D2WO17XXSCHEMBL42190UNII-S1D2WO17XX

Cross References

Trusted external identifiers retained for this final record.

Cas
512-29-8
Herb
HBIN006531HBIN011353HBIN026570
Npass
NPC175378
Tcmid
7820
Tcmsp
MOL002680MOL010247
Sym Map
SMIT04878SMIT11308SMIT15401
Tcm Id
43457698
Pub Chem
200549135281238
Tcmbank
TCMBANKIN006477TCMBANKIN016210TCMBANKIN021548
Etcm Ingredient
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-olFlavoxanthin
Itcmdb Generated
ITX-INGREDIENT-18943FEE6C5DITX-INGREDIENT-ADBBD8EE4FC5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14+,20-15+,23-22+,29-16+,30-17+,31-19+,33-21+/t34-,35-,36-,40+,41+/m0/s1
Mol Wt
584.8850000000003598.9120000000004
Cas Id
512-29-8
Smiles
CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O
Mol Log P
10.004599999999999.614499999999996
Version
v1,v2
In Ch Ikey
JRHJXXLCNATYLS-NGZWBNMCSA-NQHUMOJKEVAPSCY-KMMFBZCUSA-N
Ob Score
57.8857.8801969257.88019760.41294460.413
Suppress
01
Num Hdonors
2
Drug Likeness
0.2050.21
Num Hacceptors
3
Isomeric Smiles
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)OCC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@]2(C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)C)/C)/C)(C)C)O
Molecule Weight
584.96598.99
Canonical Smiles
CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2(C=C3C(CC(CC3(O2)C)O)(C)C)C)C)C)(C)C)OCC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O
Herb Alias Names
SCHEMBL42190
Molecular Weight
584.420598.440
Molecular Weight
584.87
Molecule Formula
C40H56O3
Molecular Formula
C40H56O3C41H58O3
Molecular Formula
C40H56O3
Molecular Formula
C40H56O3C41H58O3
Num Rotatable Bonds
9
Link Ingredient Id
4878.0
Fda Maximum Daily Dose (Fdamdd)
0.9850.989
Quantitative Estimate Of Drug Likeness（Qed）
0.2050.210