ITCMDBv1
IngredientID 19221

Flavacin

C40H56O

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

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19221
Core Entity Id
24543
Source Entity Count
1
Preferred Name
Flavacin
Name En
Pubchem Id
102437436
Smiles Canonical
C([H])([H])([H])C1(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])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])O3)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Molecular Formula
C40H56O
Molecular Weight
552.8870
Inchikey
GFPJSSAOISEBQL-FZKBJVJCSA-N
Inchi
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
Isomeric Smiles
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C
Cas Id
515-06-0
Ob Score
48.6380
Mol Logp
11.8170
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
9
Drug Likeness
0.2040
Polar Surface Area
50.0000
Molecular Volume
453.0000
Alogp
8.0000

Names

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

Name
Mutatoxanthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flavacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mutatochrome
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mutatochrome
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mutatochrome
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mutatochrome
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mutatochrome
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mutatoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mutatoxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mutatoxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mutatoxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mutatoxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
flavacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木犀科;番木瓜;茼蒿;番木瓜;西红柿;甜橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苏铁树果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Forsythia sp. (Oleaceae);Calendula sp.;TONG HAO;FAN MU GUA;FAN QIE;TIAN CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SU TIE SHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crowndaisy Chrysanthemum;Papaya Fruit ;Sweet Orange;Tomato;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sago Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8R)-Mutatoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R)-Mutatoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.,.BETA.-CAROTENE, 5,8-EPOXY-5,8-DIHYDRO-
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.,.BETA.-CAROTENE, 5,8-EPOXY-5,8-DIHYDRO-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-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
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-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
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-EPOXY-5,8-DIHYDRO-.BETA.,.BETA.-CAROTENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-EPOXY-5,8-DIHYDRO-.BETA.,.BETA.-CAROTENE
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Epoxy-5,8-dihydro-b,e-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Monoepoxy-beta-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Monoepoxy-beta-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
515-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5YSB
Role
alias
Source
TCMBank
Preferred
No
Name
Citroxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citroxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavacin
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavochrome
Role
alias
Source
TCMBank
Preferred
No
Name
IFYMEZNJCAQUME-OMSIYMKDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
IFYMEZNJCAQUME-OMSIYMKDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MO0US97U17
Role
alias
Source
itcmdb_public
Preferred
No
Name
MO0US97U17
Role
alias
Source
HERB_v2
Preferred
No
Name
MUTATOCHROME, ALL-TRANS-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MUTATOCHROME, ALL-TRANS-
Role
alias
Source
HERB_v2
Preferred
No
Name
Mutatochrome
Role
alias
Source
HERB_v2
Preferred
No
Name
Mutatochrome
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2958237
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2958237
Role
alias
Source
HERB_v2
Preferred
No
Name
mutatochrome
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

MutatoxanthinMutatochrome木犀科;番木瓜;茼蒿;番木瓜;西红柿;甜橙苏铁树果Forsythia sp. (Oleaceae);Calendula sp.;TONG HAO;FAN MU GUA;FAN QIE;TIAN CHENGSU TIE SHU GUOCrowndaisy Chrysanthemum;Papaya Fruit ;Sweet Orange;Tomato;Sago Seed(8R)-Mutatoxanthin.BETA.,.BETA.-CAROTENE, 5,8-EPOXY-5,8-DIHYDRO-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol #2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-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-ol4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran5,8-EPOXY-5,8-DIHYDRO-.BETA.,.BETA.-CAROTENE5,8-Epoxy-5,8-dihydro-b,e-carotene5,8-Monoepoxy-beta-carotene515-06-0AC1O5YSBCitroxanthinFlavochromeIFYMEZNJCAQUME-OMSIYMKDSA-NMO0US97U17MUTATOCHROME, ALL-TRANS-SCHEMBL2958237

Cross References

Trusted external identifiers retained for this final record.

Cas
515-06-0
Herb
HBIN026521HBIN036037HBIN036038
Tcmid
151271512839095
Tcmsp
MOL002251MOL008723MOL009680MOL013350
Sym Map
SMIT04530SMIT09958SMIT16791
Tcm Id
2492
Pub Chem
10243743613175220513473787052812465376325
Tcmbank
TCMBANKIN022480TCMBANKIN025215TCMBANKIN047565TCMBANKIN052947
Etcm Ingredient
MutatochromeMutatoxanthin
Itcmdb Generated
ITX-INGREDIENT-B2996ABAC45FITX-INGREDIENT-CA541958C7ACITX-INGREDIENT-D0AF7BC8B5C9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+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/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
Mol Wt
552.8870000000004584.8850000000002
Smiles
C([H])([H])([H])C1(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])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])O3)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)CCC1=NN(C(=O)C1=NNC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O.[Na+]
37 Flag
37
C Count
40
Mol Log P
11.816999999999989.758599999999998
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GFPJSSAOISEBQL-FZKBJVJCSA-NIFYMEZNJCAQUME-OMSIYMKDSA-N
Ob Score
48.63848.6384806348.63848160.64860.64849160.64849105
Suppress
01
Tcm Name
木犀科;番木瓜;茼蒿;番木瓜;西红柿;甜橙苏铁树果
Tcm Name2
Forsythia sp. (Oleaceae);Calendula sp.;TONG HAO;FAN MU GUA;FAN QIE;TIAN CHENGSU TIE SHU GUO
Mol2 Path
/TCM_database/2003_3d_all/6093.mol2/TCM_database/2007_3d_all/15136.mol2
Reference
1473, 1521658
Num Hdonors
02
Tcm Name En
Crowndaisy Chrysanthemum;Papaya Fruit ;Sweet Orange;Tomato;Sago Seed
Num H Donors
2
Drug Likeness
0.2040.209
Num Hacceptors
13
Isomeric Smiles
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/CCC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C
Molecule Weight
552.96584.96
Num H Acceptors
3
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)CCC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)C
Herb Alias Names
CitroxanthinMutatochrome515-06-05,8-Monoepoxy-beta-caroteneMO0US97U174,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuranMUTATOCHROME, ALL-TRANS-5,8-EPOXY-5,8-DIHYDRO-.BETA.,.BETA.-CAROTENE.BETA.,.BETA.-CAROTENE, 5,8-EPOXY-5,8-DIHYDRO-
Molecular Weight
552.430584.420
Molecular Volume
453
Molecular Weight
552.87
Molecular Formula
C40H56OC40H56O3
Molecular Formula
C16H14N4NaO4S+C40H56O
Molecular Formula
C40H56OC40H56O3
Num Rotatable Bonds
9
Link Ingredient Id
4530.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
50
Fda Maximum Daily Dose (Fdamdd)
0.9150.972
Quantitative Estimate Of Drug Likeness（Qed）
0.2040.209