IngredientID 37155

Zeaxanthin

C40H56O2

Relationship Network

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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 6Reference: 3Target: 12Links: 34

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37155
Core Entity Id: 44502
Source Entity Count: 1
Preferred Name: Zeaxanthin
Name En
Pubchem Id: 5280899
Smiles Canonical: C1([H])([H])C(C([H])([H])[H])=C(\C([H])=C([H])/C(=C([H])\C([H])=C([H])/C(=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])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]
Molecular Formula: C40H56O2
Molecular Weight: 568.8860
Inchikey: JKQXZKUSFCKOGQ-QAYBQHTQSA-N
Inchi: InChI=1S/C40H56O2/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/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
Isomeric Smiles: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
Cas Id: 144-68-3
Ob Score: 21.1739
Mol Logp: 10.5474
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 10
Drug Likeness: 0.2570
Polar Surface Area: 40.0000
Molecular Volume: 450.0000
Alogp: 10.0000

Names

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

Name

Zeaxanthin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Zeaxanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zeaxanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zeaxanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zeaxanthine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zeaxanthine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Zeaxanthine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zeaxanthine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

zeaxanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

枳壳;醋柳果;枸杞子;宁夏枸杞子;黄百合;红海椒;红海椒;藏红花;玉蜀黍

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI KE;CU LIU GUO;JIN YU ;GOU QI ZI;NING XIA GOU QI ZI;HUANG BAI HE;HONG HAI JIAO;SU TIE SHU GUO;ZANG HONG HUA;YU SHU SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Seville Orange Unrape Fruit;Maize ;Seabuckthorn Fruit ;Crucian Carp;Chinese WoIfberry Fruit;Tangerine Pericarp ;Barbary WoIfberry Frui t;Hanson LiIy ;Sweet Pepper ;Sago Seed ;Saffron Crocus Stigma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

144-68-3

Role

alias

Source

HERB_v2

Preferred

Name

144-68-3

Role

alias

Source

itcmdb_public

Preferred

Name

Anchovyxanthin

Role

alias

Source

HERB_v2

Preferred

Name

Anchovyxanthin

Role

alias

Source

itcmdb_public

Preferred

Name

Beta,beta-carotene-3,3'-diol

Role

alias

Source

itcmdb_public

Preferred

Name

Beta,beta-carotene-3,3'-diol

Role

alias

Source

HERB_v2

Preferred

Name

Luteinofta

Role

alias

Source

HERB_v2

Preferred

Name

Luteinofta

Role

alias

Source

itcmdb_public

Preferred

Name

Optisharp

Role

alias

Source

itcmdb_public

Preferred

Name

Optisharp

Role

alias

Source

HERB_v2

Preferred

Name

Xanthophyll 3

Role

alias

Source

itcmdb_public

Preferred

Name

Xanthophyll 3

Role

alias

Source

HERB_v2

Preferred

Name

Zeagold

Role

alias

Source

HERB_v2

Preferred

Name

Zeagold

Role

alias

Source

itcmdb_public

Preferred

Name

Zeaxanthin

Role

alias

Source

HERB_v2

Preferred

Name

Zeaxanthin

Role

alias

Source

itcmdb_public

Preferred

Name

Zeaxanthol

Role

alias

Source

HERB_v2

Preferred

Name

Zeaxanthol

Role

alias

Source

itcmdb_public

Preferred

Name

all-trans-Zeaxanthin

Role

alias

Source

HERB_v2

Preferred

Name

all-trans-Zeaxanthin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Zeaxanthine枳壳;醋柳果;枸杞子;宁夏枸杞子;黄百合;红海椒;红海椒;藏红花;玉蜀黍ZHI KE;CU LIU GUO;JIN YU ;GOU QI ZI;NING XIA GOU QI ZI;HUANG BAI HE;HONG HAI JIAO;SU TIE SHU GUO;ZANG HONG HUA;YU SHU SHUSeville Orange Unrape Fruit;Maize ;Seabuckthorn Fruit ;Crucian Carp;Chinese WoIfberry Fruit;Tangerine Pericarp ;Barbary WoIfberry Frui t;Hanson LiIy ;Sweet Pepper ;Sago Seed ;Saffron Crocus Stigma144-68-3AnchovyxanthinBeta,beta-carotene-3,3'-diolLuteinoftaOptisharpXanthophyll 3ZeagoldZeaxantholall-trans-Zeaxanthin

Cross References

Trusted external identifiers retained for this final record.

Cas

144-68-3

Hit

C0738

Herb

HBIN048861HBIN048862

Npass

NPC313059NPC45782NPC491020

Tcmid

2296032261

Tcmsp

MOL001410

Sym Map

SMIT03842SMIT18275

Tcm Id

24307

Pub Chem

5280899

Tcmbank

TCMBANKIN040782TCMBANKIN057617TCMBANKIN059703

Drug Bank

DB11176

Etcm Ingredient

Zeaxanthinezeaxanthin

Itcmdb Generated

ITX-INGREDIENT-043854DFE782ITX-INGREDIENT-9EB600E8788FITX-INGREDIENT-A9E148CC2167ITX-INGREDIENT-BA48C60875EB

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C40H56O2/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/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

Mol Wt

568.8860000000002

Cas Id

144-68-3

Smiles

C1([H])([H])C(C([H])([H])[H])=C(\C([H])=C([H])/C(=C([H])\C([H])=C([H])/C(=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])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

37 Flag

C Count

Mol Log P

10.54739999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JKQXZKUSFCKOGQ-QAYBQHTQSA-N

Ob Score

21.17385821.1738581821.174

Suppress

Tcm Name

枳壳;醋柳果;枸杞子;宁夏枸杞子;黄百合;红海椒;红海椒;藏红花;玉蜀黍金鱼

Tcm Name2

JIN YUZHI KE;CU LIU GUO;JIN YU ;GOU QI ZI;NING XIA GOU QI ZI;HUANG BAI HE;HONG HAI JIAO;SU TIE SHU GUO;ZANG HONG HUA;YU SHU SHU

Mol2 Path

/TCM_database/2003_3d_all/9097.mol2/TCM_database/2007_3d_all/22976.mol2

Reference

2, 658

Num Hdonors

Tcm Name En

Crucian CarpSeville Orange Unrape Fruit;Maize ;Seabuckthorn Fruit ;Crucian Carp;Chinese WoIfberry Fruit;Tangerine Pericarp ;Barbary WoIfberry Frui t;Hanson LiIy ;Sweet Pepper ;Sago Seed ;Saffron Crocus Stigma

Num H Donors

Drug Likeness

0.257

Num Hacceptors

Isomeric Smiles

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C

Molecule Weight

568.96

Num H Acceptors

Canonical Smiles

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

Herb Alias Names

144-68-3AnchovyxanthinZeaxantholall-trans-ZeaxanthinXanthophyll 3Beta,beta-carotene-3,3'-diolLuteinoftaOptisharpZeagold

Molecular Weight

568.430

Molecular Volume

450

Molecular Weight

568.87569

Molecular Formula

C40H56O2

Molecular Formula

C40H56O2

Molecular Formula

C40H56O2

Num Rotatable Bonds

Link Ingredient Id

3842.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.9540.992

Quantitative Estimate Of Drug Likeness（Qed）

0.257