Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 7Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25070
- Core Entity Id
- 31059
- Source Entity Count
- 1
- Preferred Name
- Lut
- Name En
- Pubchem Id
- 102514741
- Smiles Canonical
- C1(C([H])([H])[H])(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])\[C@@]2([H])C(=C([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[C@](O[H])([H])C1([H])[H]
- Molecular Formula
- C40H56O2
- Molecular Weight
- 107.1560
- Inchikey
- KBPHJBAIARWVSC-RGZFRNHPSA-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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/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)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
- Cas Id
- 127-40-2
- Ob Score
- 15.7420
- Mol Logp
- 1.6984
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2030
- Polar Surface Area
- 40.0000
- Molecular Volume
- 445.0000
- Alogp
- 9.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lut
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lutidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Xanthophyll
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
LUT
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lut
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lut
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lut
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lutein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lutein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lutein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lutein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lutidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lutidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lutidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthophyll
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthophyll
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthophyll
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthophyll
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lutein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lutidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lutidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
xanthophyll
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大菟丝子;鸡子白;南方菟丝子;凤梨;云南穗花杉;假连翘叶;金灯藤;鸡子黄;南非菟丝子;海虾;黎檬叶;火索麻;酸水草;金露花叶;数米;药用蒲公英;鲤鱼皮;紫菜;粟米;万寿菊;粳米;柰园留草;稻草;黎檬;金鱼;美洲酸果萝;鲫鱼;柠檬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
I ZI BAI;FENG LI;HAI XIAKihinouye;YUN NAN SUI HUA SHAN;DA TU SI ZI;JI ZI HUANG;prunus sp.;NAN FANG TU SI ZI;HAI XIA;LI MENG YE;Occurs in many plants;HUO SUO MA;SUAN SHUI CAO;JIA LIAN QIAO YE;Brassia sp.;YAO YONG PU GONG YING;Citrus sp.;LI YU PI;ZI CAI;SU MI;JIZI BAI;WAN SHOU JU;JING MI;Malus sp.;Prunus sp;DAO CAO;LI MENG;JIZI HUANG;MEI ZHOU SUAN GUO LUO;JIN YU;NING MENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rice Straw ;Pineapple;Japanese Dodder Seed;Hen’s Egg-albumen;Carp Skin;South Dodder Seed;Pineapple ;Tortedfruit Screwtree;Officinal Dandelion;Yunnan Amentotaxus;Thorowort Pondweed;Creeping Skyflower Leaf;Aztec Marigold;Japanese Dodder Seed ;Hen’s Egg Yolk;South Dodder Seed ;Prawn ;Laver;Lemonlike Citrus Leaf ;Rice;Lemonlike Citrus Leaf;Tortedfruit Screwtree ;Thorowort Pondweed ;Creeping SkyfIower Leaf;Foxtail Millet;Lemon ;Officinal Dandel ion ;American Cranberry;FoxtaiI MiIIet ;Aztec MarigoId;Rice Straw;Lemonlike Citrus ;Lemonlike Citrus;Crucian Carp;Lemon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-[18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.,.alpha.'-Dimethylpyridine
Role
alias
Source
TCMBank
Preferred
No
Name
04991_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
108-48-5
Role
alias
Source
TCMBank
Preferred
No
Name
108-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
127-40-2
Role
alias
Source
TCMBank
Preferred
No
Name
127-40-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
127-40-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethylpyridine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethypyridine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethypyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethypyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-LUTIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-LUTIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Lutidine
Role
alias
Source
TCMBank
Preferred
No
Name
336106_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
95507_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/25014177
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24282
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000190
Role
alias
Source
TCMBank
Preferred
No
Name
Bo-Xan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bo-Xan
Role
alias
Source
HERB_v2
Preferred
No
Name
C08601
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28838
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32548
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-587-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3540
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3540
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3540
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 79
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
L3900_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01070274
Role
alias
Source
TCMBank
Preferred
No
Name
Lutein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lutein
Role
alias
Source
HERB_v2
Preferred
No
Name
Lutein ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Lutein ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lutidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lutidine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC2155
Role
alias
Source
TCMBank
Preferred
No
Name
NSC59193
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine, 2,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 2,6-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10029505
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000317
Role
alias
Source
TCMBank
Preferred
No
Name
Vegetable lutein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vegetable lutein
Role
alias
Source
HERB_v2
Preferred
No
Name
Vegetable luteol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vegetable luteol
Role
alias
Source
HERB_v2
Preferred
No
Name
W354007_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
X6250_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
XANTHOPHYLL
Role
alias
Source
HERB_v2
Preferred
No
Name
XANTHOPHYLL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthophyll
Role
alias
Source
TCMBank
Preferred
No
Name
Xantofyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xantofyl
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00967330
Role
alias
Source
TCMBank
Preferred
No
Name
all-trans-Lutein
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Lutein
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha'-Dimethylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,alpha'-Dimethylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha'-Lutidine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,alpha'-Lutidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha'-Lutidine
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Carotene-3,3'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
beta, epsilon-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
beta, epsilon-carotene-3,3′-diol
Role
alias
Source
TCMBank
Preferred
No
Name
lutein
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Lutein
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Lutein
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LutidineXanthophyllLutein大菟丝子;鸡子白;南方菟丝子;凤梨;云南穗花杉;假连翘叶;金灯藤;鸡子黄;南非菟丝子;海虾;黎檬叶;火索麻;酸水草;金露花叶;数米;药用蒲公英;鲤鱼皮;紫菜;粟米;万寿菊;粳米;柰园留草;稻草;黎檬;金鱼;美洲酸果萝;鲫鱼;柠檬I ZI BAI;FENG LI;HAI XIAKihinouye;YUN NAN SUI HUA SHAN;DA TU SI ZI;JI ZI HUANG;prunus sp.;NAN FANG TU SI ZI;HAI XIA;LI MENG YE;Occurs in many plants;HUO SUO MA;SUAN SHUI CAO;JIA LIAN QIAO YE;Brassia sp.;YAO YONG PU GONG YING;Citrus sp.;LI YU PI;ZI CAI;SU MI;JIZI BAI;WAN SHOU JU;JING MI;Malus sp.;Prunus sp;DAO CAO;LI MENG;JIZI HUANG;MEI ZHOU SUAN GUO LUO;JIN YU;NING MENGRice Straw ;Pineapple;Japanese Dodder Seed;Hen’s Egg-albumen;Carp Skin;South Dodder Seed;Pineapple ;Tortedfruit Screwtree;Officinal Dandelion;Yunnan Amentotaxus;Thorowort Pondweed;Creeping Skyflower Leaf;Aztec Marigold;Japanese Dodder Seed ;Hen’s Egg Yolk;South Dodder Seed ;Prawn ;Laver;Lemonlike Citrus Leaf ;Rice;Lemonlike Citrus Leaf;Tortedfruit Screwtree ;Thorowort Pondweed ;Creeping SkyfIower Leaf;Foxtail Millet;Lemon ;Officinal Dandel ion ;American Cranberry;FoxtaiI MiIIet ;Aztec MarigoId;Rice Straw;Lemonlike Citrus ;Lemonlike Citrus;Crucian Carp;Lemon(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol(1R,4R)-4-[18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol(1R,4R)-4-[18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol(3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL.alpha.,.alpha.'-Dimethylpyridine04991_FLUKA108-48-5127-40-22,6-Dimethylpyridine2,6-Dimethypyridine2,6-LUTIDINE336106_ALDRICH95507_FLUKAAC-907/25014177AI3-24282BCBcMAP01_000190Bo-XanC08601CHEBI:28838CHEBI:32548EINECS 203-587-3FEMA No. 3540HSDB 79InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2HL3900_SIALLMPR01070274Lutein esterNSC2155NSC59193Pyridine, 2,6-dimethyl-SCHEMBL10029505SMP1_000317Vegetable luteinVegetable luteolW354007_ALDRICHX6250_SIGMAXantofylZINC00967330all-trans-Luteinalpha,alpha'-Dimethylpyridinealpha,alpha'-Lutidinealpha-Carotene-3,3'-diolbeta, epsilon-carotenebeta, epsilon-carotene-3,3′-dioltrans-Lutein
Cross References
Trusted external identifiers retained for this final record.
Cas
108-48-5127-40-2
Hit
C0744
Herb
HBIN033789HBIN033793HBIN033870HBIN048454
Npass
NPC213774NPC313179NPC68271
Tcmid
1311933292
Tcmsp
MOL002742MOL011547MOL013377
Sym Map
SMIT04931SMIT12428SMIT14030SMIT16369SMIT27473
Pub Chem
102514741126970006181579448437468356845281243536839664331597937
Tcmbank
TCMBANKIN016557TCMBANKIN028379TCMBANKIN035609TCMBANKIN037648TCMBANKIN056399
Drug Bank
DB00137
Etcm Ingredient
luteinlutidinexanthophyll
Itcmdb Generated
ITX-INGREDIENT-0F26F9B8A4E6ITX-INGREDIENT-4602E5CCE2A8ITX-INGREDIENT-789B40DD44F7ITX-INGREDIENT-7DFD0016EA6AITX-INGREDIENT-974F4D99D533
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsOther ingredients
Alog P
9
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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
Mol Wt
107.156568.8860000000002
Cas Id
127-40-2
Smiles
C1(C([H])([H])[H])(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])\[C@@]2([H])C(=C([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[C@](O[H])([H])C1([H])[H]CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CCC1=NC(=CC=C1)C
37 Flag
37
C Count
40
Mol Log P
1.6984410.40329999999999
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
KBPHJBAIARWVSC-RGZFRNHPSA-NOISVCGZHLKNMSJ-UHFFFAOYSA-N
Ob Score
15.74215.7423658115.74236622.58655522.5865552422.58741.32941.3294856141.329486
Suppress
01
Tcm Name
大菟丝子;鸡子白;南方菟丝子;凤梨;云南穗花杉;假连翘叶;金灯藤;鸡子黄;南非菟丝子;海虾;黎檬叶;火索麻;酸水草;金露花叶;数米;药用蒲公英;鲤鱼皮;紫菜;粟米;万寿菊;粳米;柰园留草;稻草;黎檬;金鱼;美洲酸果萝;鲫鱼;柠檬
Tcm Name2
I ZI BAI;FENG LI;HAI XIAKihinouye;YUN NAN SUI HUA SHAN;DA TU SI ZI;JI ZI HUANG;prunus sp.;NAN FANG TU SI ZI;HAI XIA;LI MENG YE;Occurs in many plants;HUO SUO MA;SUAN SHUI CAO;JIA LIAN QIAO YE;Brassia sp.;YAO YONG PU GONG YING;Citrus sp.;LI YU PI;ZI CAI;SU MI;JIZI BAI;WAN SHOU JU;JING MI;Malus sp.;Prunus sp;DAO CAO;LI MENG;JIZI HUANG;MEI ZHOU SUAN GUO LUO;JIN YU;NING MENG
Mol2 Path
/TCM_database/2003_3d_all/5011.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/lutein.mol2
Reference
6660
Num Hdonors
02
Tcm Name En
Rice Straw ;Pineapple;Japanese Dodder Seed;Hen’s Egg-albumen;Carp Skin;South Dodder Seed;Pineapple ;Tortedfruit Screwtree;Officinal Dandelion;Yunnan Amentotaxus;Thorowort Pondweed;Creeping Skyflower Leaf;Aztec Marigold;Japanese Dodder Seed ;Hen’s Egg Yolk;South Dodder Seed ;Prawn ;Laver;Lemonlike Citrus Leaf ;Rice;Lemonlike Citrus Leaf;Tortedfruit Screwtree ;Thorowort Pondweed ;Creeping SkyfIower Leaf;Foxtail Millet;Lemon ;Officinal Dandel ion ;American Cranberry;FoxtaiI MiIIet ;Aztec MarigoId;Rice Straw;Lemonlike Citrus ;Lemonlike Citrus;Crucian Carp;Lemon
Num H Donors
2
Drug Likeness
0.2030.491
Num Hacceptors
12
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)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/CCC1=NC(=CC=C1)C
Molecule Weight
107.17568.96
Num H Acceptors
2
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CCC1=NC(=CC=C1)C
Herb Alias Names
2,6-Dimethylpyridine2,6-LUTIDINE108-48-5LutidinePyridine, 2,6-dimethyl-2,6-Dimethypyridinealpha,alpha'-Lutidine2,6-dimethyl-pyridinealpha,alpha'-DimethylpyridineFEMA No. 3540
Molecular Weight
107.070568.430
Molecular Volume
445
Molecular Weight
107.15568.87568.9 g/mol
Molecule Formula
C15H26O
Molecular Formula
C40H56O2C7H9N
Molecular Formula
C40H56O2C7H9N
Molecular Formula
C40H56O2C7H9N
Num Rotatable Bonds
010
Link Ingredient Id
14030.0
Num Rotatable Bonds
10
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.0510.9760.992
Quantitative Estimate Of Drug Likeness（Qed）
0.2030.531