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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36490
- Core Entity Id
- 43753
- Source Entity Count
- 1
- Preferred Name
- Violaxanthin
- Name En
- Pubchem Id
- 448438
- Smiles Canonical
- CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
- Molecular Formula
- C40H56O4
- Molecular Weight
- 600.8840
- Inchikey
- SZCBXWMUOPQSOX-WVJDLNGLSA-N
- Inchi
- InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
- Isomeric Smiles
- C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
- Cas Id
- Ob Score
- Mol Logp
- 8.9698
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1940
- Polar Surface Area
- 66.0000
- Molecular Volume
- 465.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Violaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Violaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Violaxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
violaxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
violaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
126-29-4
Role
alias
Source
HERB_v2
Preferred
No
Name
126-29-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALL-E-VIOLAXANTHIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALL-E-VIOLAXANTHIN
Role
alias
Source
HERB_v2
Preferred
No
Name
C ORANGE 15
Role
alias
Source
HERB_v2
Preferred
No
Name
C ORANGE 15
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-51C926029A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-51C926029A
Role
alias
Source
HERB_v2
Preferred
No
Name
VIOLAXANTHIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
VIOLAXANTHIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zeaxanthin diepoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zeaxanthin diepoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Violaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Violaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Violaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Violaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Violaxanthin; (all-e)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
XAT
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xat
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
violaxanthin; (all-e)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,6R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4S,6R)-1-[18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'S,5R,5'R, 6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta-carotene-3,3'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
C08614
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01070282
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol126-29-4ALL-E-VIOLAXANTHINC ORANGE 15UNII-51C926029AVIOLAXANTHIN [MI]Zeaxanthin diepoxideall-trans-Violaxanthintrans-ViolaxanthinViolaxanthin; (all-e)-formXAT(1S,4S,6R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol(1S,4S,6R)-1-[18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol(3S,3'S,5R,5'R, 6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta-carotene-3,3'-diolC08614LMPR01070282
Cross References
Trusted external identifiers retained for this final record.
Cas
126-29-4
Herb
HBIN047981HBIN047988HBIN048475
Npass
NPC10559
Tcmid
22504
Tcmsp
MOL013354
Sym Map
SMIT18181SMIT14011
Tcm Id
167
Pub Chem
44843851346155
Tcmbank
TCMBANKIN049765TCMBANKIN014377TCMBANKIN020838
Drug Bank
DB03460
Etcm Ingredient
violaxanthinXAT
Itcmdb Generated
ITX-INGREDIENT-B1B8408FD5FAITX-INGREDIENT-B8BA58C8DE6D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
Mol Wt
600.8840000000002
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
37 Flag
37
C Count
40
Mol Log P
8.969800000000003
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SZCBXWMUOPQSOX-WVJDLNGLSA-N
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/浮萍/structure/violaxanthin.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.194
Num Hacceptors
4
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
Molecule Weight
600.96
Num H Acceptors
4
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
Herb Alias Names
126-29-4all-trans-Violaxanthintrans-ViolaxanthinZeaxanthin diepoxide(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-olUNII-51C926029AALL-E-VIOLAXANTHINVIOLAXANTHIN [MI]C ORANGE 15
Molecular Weight
600.420
Molecular Volume
465
Molecular Weight
600.9 g/mol
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
66
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.194