IngredientID 32272

Sucrose

C12H22O11

Relationship Network

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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32272
Core Entity Id: 39061
Source Entity Count: 1
Preferred Name: Sucrose
Name En
Pubchem Id: 1115
Smiles Canonical: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Molecular Formula: C12H22O11
Molecular Weight: 342.2970
Inchikey: CZMRCDWAGMRECN-UGDNZRGBSA-N
Inchi: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
Isomeric Smiles: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Cas Id
Ob Score: 7.1708
Mol Logp: -5.3956
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.2380
Polar Surface Area: 189.5200
Molecular Volume: 256.9000
Alogp: -4.3110

Names

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

Name

Saccharose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sucrose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sugar,

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-d-fructofuranosyl-alpha-d-galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-d-fructofuranosyl-alpha-d-galactopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saccharose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Saccharose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Saccharose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sucrose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sucrose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sucrose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sucrose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sucrose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sugar,

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

saccharose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

太子蔘;泽泻;胖大海

Role

TCM_name

Source

TCMBank

Preferred

Name

暗紫贝母;车前;川续断;刺五加;大青叶;防风;黄苓;黄芪(膜荚黄芪);黄耆;黄芩;芦荟(库拉索芦荟);庐山石韦;蒙古黄芪;羌活;人参山矾根;石苇;糖槭;天麻;甜菜;西洋参;药用甘蔗;药用蒲公英

Role

TCM_name

Source

TCMBank

Preferred

Name

AN ZI BEI MU; CHE QIAN; CHUAN XU DUAN; CI WU JIA; DA QING YE; FANG FENG; HUANG QI; HUANG QIN; LU HUI; LU SHAN SHI WEI;MENG GU HUANG QI; QIANG HUO; REN SHEN; SHAN FAN GEN; SHI WEI; TANG QI; TIAN CAI; TIAN MA; XI YANG SHEN; YAO YONG GAN ZHE; YAO YONG PU GONG YING

Role

TCM_name2

Source

TCMBank

Preferred

Name

American Ginseng; Asiatic Plantain; Baikal Skullcap; Caudate Sweetleaf Root; Common Beet; Divaricate Saposhnikovia; Ginseng ;Himalayan Teasel; Incised Notopterygium; Indigo-coloured Woad Leaf; Japanese Felt Fern Frond ; Kulaso Aloe Dried Juice ;Manyprickle Acanthopanax;Membranous Milkvetch ; Mongolian Milkvetch; Officinal Dandelion; Shearer’s Pyrrosia Frond; Sugar Maple; Sugarcane ; Tall Gastrodia ; Unibract Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pseudostellaria heterophylla;Alisma orientalis;Seed of Boat-fruited Sterculia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(alpha-D-Glucosido)-beta-D-fructofuranoside

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl

Role

alias

Source

HERB_v2

Preferred

Name

1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside

Role

alias

Source

TCMBank

Preferred

Name

100405-08-1

Role

alias

Source

TCMBank

Preferred

Name

104242-10-6

Role

alias

Source

TCMBank

Preferred

Name

1192061-43-0

Role

alias

Source

HERB_v2

Preferred

Name

1192061-43-0

Role

alias

Source

itcmdb_public

Preferred

Name

131932-12-2

Role

alias

Source

TCMBank

Preferred

Name

13322-96-8

Role

alias

Source

HERB_v2

Preferred

Name

13322-96-8

Role

alias

Source

itcmdb_public

Preferred

Name

146054-35-5

Role

alias

Source

TCMBank

Preferred

Name

146187-04-4

Role

alias

Source

TCMBank

Preferred

Name

151756-02-4

Role

alias

Source

TCMBank

Preferred

Name

16104_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

220376-22-7

Role

alias

Source

TCMBank

Preferred

Name

25702-74-3

Role

alias

Source

TCMBank

Preferred

Name

29253-78-9

Role

alias

Source

TCMBank

Preferred

Name

29764-06-5

Role

alias

Source

TCMBank

Preferred

Name

30027-72-6

Role

alias

Source

TCMBank

Preferred

Name

3h-sucrose

Role

alias

Source

itcmdb_public

Preferred

Name

3h-sucrose

Role

alias

Source

HERB_v2

Preferred

Name

47167-52-2

Role

alias

Source

TCMBank

Preferred

Name

47185-09-1

Role

alias

Source

TCMBank

Preferred

Name

47257-91-0

Role

alias

Source

TCMBank

Preferred

Name

47289_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

50857-68-6

Role

alias

Source

TCMBank

Preferred

Name

51909-69-4

Role

alias

Source

TCMBank

Preferred

Name

57-50-1

Role

alias

Source

itcmdb_public

Preferred

Name

57-50-1

Role

alias

Source

HERB_v2

Preferred

Name

57-50-1

Role

alias

Source

TCMBank

Preferred

Name

64533-66-0

Role

alias

Source

TCMBank

Preferred

Name

65545-99-5

Role

alias

Source

TCMBank

Preferred

Name

75398-84-4

Role

alias

Source

TCMBank

Preferred

Name

76056-38-7

Role

alias

Source

TCMBank

Preferred

Name

78654-77-0

Role

alias

Source

TCMBank

Preferred

Name

80165-03-3

Role

alias

Source

TCMBank

Preferred

Name

8027-47-2

Role

alias

Source

TCMBank

Preferred

Name

8030-20-4

Role

alias

Source

TCMBank

Preferred

Name

84097_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

84100_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

85456-51-5

Role

alias

Source

TCMBank

Preferred

Name

86101-30-6

Role

alias

Source

TCMBank

Preferred

Name

87430-66-8

Role

alias

Source

TCMBank

Preferred

Name

9012-95-7

Role

alias

Source

TCMBank

Preferred

Name

92004-84-7

Role

alias

Source

TCMBank

Preferred

Name

AI3-09085

Role

alias

Source

TCMBank

Preferred

Name

Amerfand

Role

alias

Source

TCMBank

Preferred

Name

Amerfond

Role

alias

Source

TCMBank

Preferred

Name

Beet sugar

Role

alias

Source

TCMBank

Preferred

Name

C00089

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2120

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17992

Role

alias

Source

TCMBank

Preferred

Name

Cane sugar

Role

alias

Source

HERB_v2

Preferred

Name

Cane sugar

Role

alias

Source

TCMBank

Preferred

Name

Cane sugar

Role

alias

Source

itcmdb_public

Preferred

Name

Confectioner's sugar

Role

alias

Source

TCMBank

Preferred

Name

D(+)-Saccharose

Role

alias

Source

TCMBank

Preferred

Name

D-Sucrose

Role

alias

Source

itcmdb_public

Preferred

Name

D-Sucrose

Role

alias

Source

HERB_v2

Preferred

Name

D-Sucrose

Role

alias

Source

TCMBank

Preferred

Name

D00025

Role

alias

Source

TCMBank

Preferred

Name

D06528

Role

alias

Source

TCMBank

Preferred

Name

D06529

Role

alias

Source

TCMBank

Preferred

Name

D06530

Role

alias

Source

TCMBank

Preferred

Name

D06531

Role

alias

Source

TCMBank

Preferred

Name

D06533

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-334-9

Role

alias

Source

TCMBank

Preferred

Name

FICOLL

Role

alias

Source

TCMBank

Preferred

Name

Fructofuranoside, alpha-D-glucopyranosyl, beta-D

Role

alias

Source

TCMBank

Preferred

Name

GLC-(1-2)FRU

Role

alias

Source

TCMBank

Preferred

Name

Glucopyranoside, beta-D-fructofuranosyl, alpha-D

Role

alias

Source

TCMBank

Preferred

Name

Granulated sugar

Role

alias

Source

TCMBank

Preferred

Name

HSDB 500

Role

alias

Source

TCMBank

Preferred

Name

Hex-2-ulofuranosyl hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Hex-2-ulofuranosyl hexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Microse

Role

alias

Source

TCMBank

Preferred

Name

NCI-C56597

Role

alias

Source

TCMBank

Preferred

Name

NSC 406942

Role

alias

Source

TCMBank

Preferred

Name

Rock candy

Role

alias

Source

TCMBank

Preferred

Name

Rohrzucker

Role

alias

Source

HERB_v2

Preferred

Name

Rohrzucker

Role

alias

Source

TCMBank

Preferred

Name

Rohrzucker

Role

alias

Source

itcmdb_public

Preferred

Name

S0389_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S1174_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S1888_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S2395_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S3929_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S5016_SIAL

Role

alias

Source

TCMBank

Preferred

Name

S5390_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S5391_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S7903_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S8501_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

S9378_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

ST5308554

Role

alias

Source

TCMBank

Preferred

Name

SUC

Role

alias

Source

TCMBank

Preferred

Name

SUCROSE

Role

alias

Source

TCMBank

Preferred

Name

Saccharum

Role

alias

Source

itcmdb_public

Preferred

Name

Saccharum

Role

alias

Source

TCMBank

Preferred

Name

Saccharum

Role

alias

Source

HERB_v2

Preferred

Name

Sacharose

Role

alias

Source

TCMBank

Preferred

Name

Sucraloxum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

Sucrose (JP15/NF)

Role

alias

Source

TCMBank

Preferred

Name

Sucrose (TN)

Role

alias

Source

TCMBank

Preferred

Name

Sucrose [USAN:JAN]

Role

alias

Source

TCMBank

Preferred

Name

Sucrose, dust

Role

alias

Source

TCMBank

Preferred

Name

Sucrose, pure

Role

alias

Source

TCMBank

Preferred

Name

Sucrose, purified

Role

alias

Source

TCMBank

Preferred

Name

Sucrose, purified (JAN)

Role

alias

Source

TCMBank

Preferred

Name

Sugar spheres

Role

alias

Source

TCMBank

Preferred

Name

Sugar spheres (NF)

Role

alias

Source

TCMBank

Preferred

Name

Sugar, compressible

Role

alias

Source

TCMBank

Preferred

Name

Sugar, compressible (NF)

Role

alias

Source

TCMBank

Preferred

Name

Sugar, confectioner's

Role

alias

Source

TCMBank

Preferred

Name

Sugar, confectioner's (NF)

Role

alias

Source

TCMBank

Preferred

Name

Table sugar

Role

alias

Source

TCMBank

Preferred

Name

Table sugar

Role

alias

Source

itcmdb_public

Preferred

Name

Table sugar

Role

alias

Source

HERB_v2

Preferred

Name

White soft sugar

Role

alias

Source

TCMBank

Preferred

Name

White soft sugar (JP15)

Role

alias

Source

TCMBank

Preferred

Name

White sugar

Role

alias

Source

TCMBank

Preferred

Name

White sugar

Role

alias

Source

itcmdb_public

Preferred

Name

White sugar

Role

alias

Source

HERB_v2

Preferred

Name

ZINC04217475

Role

alias

Source

TCMBank

Preferred

Name

Zucker

Role

alias

Source

HERB_v2

Preferred

Name

Zucker

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glc-(1-2)-beta-D-Fru

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Glucopyranoside, beta-D-fructofuranosyl

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glucopyranoside, beta-D-fructofuranosyl, homopolymer

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Glucopyranoside, beta-D-fructofuranosyl-

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-glucopyranosyl beta-D-fructofuranoside

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Fructofuranosyl-alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Fruf-(21)-alpha-D-Glcp

Role

alias

Source

TCMBank

Preferred

Name

saccharose

Role

alias

Source

HERB_v2

Preferred

Name

saccharose

Role

alias

Source

TCMBank

Preferred

Name

saccharose

Role

alias

Source

itcmdb_public

Preferred

Name

sucrose

Role

alias

Source

HERB_v2

Preferred

Name

sucrose

Role

alias

Source

itcmdb_public

Preferred

Name

sugar

Role

alias

Source

itcmdb_public

Preferred

Name

sugar

Role

alias

Source

HERB_v2

Preferred

Name

sugar

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal;dampness-resolving medicinal;cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15);1.利水消肿药(11-11);2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal;water-draining and swelling-dispersing medicinal;clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

SaccharoseSugar,Beta-d-fructofuranosyl-alpha-d-galactopyranoside太子蔘;泽泻;胖大海暗紫贝母;车前;川续断;刺五加;大青叶;防风;黄苓;黄芪(膜荚黄芪);黄耆;黄芩;芦荟(库拉索芦荟);庐山石韦;蒙古黄芪;羌活;人参山矾根;石苇;糖槭;天麻;甜菜;西洋参;药用甘蔗;药用蒲公英AN ZI BEI MU; CHE QIAN; CHUAN XU DUAN; CI WU JIA; DA QING YE; FANG FENG; HUANG QI; HUANG QIN; LU HUI; LU SHAN SHI WEI;MENG GU HUANG QI; QIANG HUO; REN SHEN; SHAN FAN GEN; SHI WEI; TANG QI; TIAN CAI; TIAN MA; XI YANG SHEN; YAO YONG GAN ZHE; YAO YONG PU GONG YINGAmerican Ginseng; Asiatic Plantain; Baikal Skullcap; Caudate Sweetleaf Root; Common Beet; Divaricate Saposhnikovia; Ginseng ;Himalayan Teasel; Incised Notopterygium; Indigo-coloured Woad Leaf; Japanese Felt Fern Frond ; Kulaso Aloe Dried Juice ;Manyprickle Acanthopanax;Membranous Milkvetch ; Mongolian Milkvetch; Officinal Dandelion; Shearer’s Pyrrosia Frond; Sugar Maple; Sugarcane ; Tall Gastrodia ; Unibract FritillaryPseudostellaria heterophylla;Alisma orientalis;Seed of Boat-fruited Sterculia(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(alpha-D-Glucosido)-beta-D-fructofuranoside.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside100405-08-1104242-10-61192061-43-0131932-12-213322-96-8146054-35-5146187-04-4151756-02-416104_RIEDEL2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol220376-22-725702-74-329253-78-929764-06-530027-72-63h-sucrose47167-52-247185-09-147257-91-047289_SUPELCO50857-68-651909-69-457-50-164533-66-065545-99-575398-84-476056-38-778654-77-080165-03-38027-47-28030-20-484097_FLUKA84100_FLUKA85456-51-586101-30-687430-66-89012-95-792004-84-7AI3-09085AmerfandAmerfondBeet sugarC00089CCRIS 2120CHEBI:17992Cane sugarConfectioner's sugarD(+)-SaccharoseD-SucroseD00025D06528D06529D06530D06531D06533EINECS 200-334-9FICOLLFructofuranoside, alpha-D-glucopyranosyl, beta-DGLC-(1-2)FRUGlucopyranoside, beta-D-fructofuranosyl, alpha-DGranulated sugarHSDB 500Hex-2-ulofuranosyl hexopyranosideMicroseNCI-C56597NSC 406942Rock candyRohrzuckerS0389_SIGMAS1174_SIGMAS1888_SIGMAS2395_SIGMAS3929_SIGMAS5016_SIALS5390_SIGMAS5391_SIGMAS7903_SIGMAS8501_SIGMAS9378_SIGMAST5308554SUCSaccharumSacharoseSucraloxum [INN-Latin]Sucrose (JP15/NF)Sucrose (TN)Sucrose [USAN:JAN]Sucrose, dustSucrose, pureSucrose, purifiedSucrose, purified (JAN)Sugar spheresSugar spheres (NF)Sugar, compressibleSugar, compressible (NF)Sugar, confectioner'sSugar, confectioner's (NF)Table sugarWhite soft sugarWhite soft sugar (JP15)White sugarZINC04217475Zuckeralpha-D-Glc-(1-2)-beta-D-Frualpha-D-Glucopyranoside, beta-D-fructofuranosylalpha-D-Glucopyranoside, beta-D-fructofuranosyl, homopolymeralpha-D-Glucopyranoside, beta-D-fructofuranosyl-alpha-D-glucopyranosyl beta-D-fructofuranosidebeta-D-Fructofuranosyl-alpha-D-glucopyranosidebeta-D-Fruf-(21)-alpha-D-Glcpsugar13.补虚药(60-62);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)tonifying and replenishing medicinal;dampness-resolving medicinal;cough-suppressing and panting-calming medicinal1.补气药(15-15);1.利水消肿药(11-11);2.清化热痰药(15-15)qi-tonifying medicinal;water-draining and swelling-dispersing medicinal;clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

25702-74-357-50-1

Hit

C0569

Herb

HBIN018057HBIN024523HBIN042735HBIN045073HBIN045101

Npass

NPC111897NPC130683

Tcmid

2043033350333513423435424

Tcmsp

MOL000842

Sym Map

SMIT00425SMIT26589SMIT26953

Pub Chem

11155988

Tcmbank

TCMBANKIN050840TCMBANKIN057890TCMBANKIN057949

Etcm Ingredient

Sucrosesaccharose

Itcmdb Generated

ITX-INGREDIENT-1BA83958A511ITX-INGREDIENT-4C75C8CA3A8BITX-INGREDIENT-5DE52D21F9EEITX-INGREDIENT-6E209CFEF4AAITX-INGREDIENT-ADFC41A2EC85ITX-INGREDIENT-B5DA77F0F94C

Attributes

Merged source attributes and domain-specific metadata.

3.08358

2.02379

2.22732

Bic

0.67254

Cic

1.43997

Phi

5.9201

Sic

0.68167

Log D

-4.311

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredientsQC ingredients

Alog P

-4.311

Chi 0

17.3614

Chi 1

10.8069

Chi 2

9.68175

In Ch I

InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

Mol Wt

342.297

Pmi X

164.374

Energy

38.16

Sc 3 C

Sc 3 P

Smiles

C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)OO([H])C([H])([H])[C@@]1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H][C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(O[C@@]2(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@]1([H])O[H]

Zagreb

120

37 Flag

Chi 3 C

2.04625

Chi 3 P

9.3398

Chi V 0

12.0426

Chi V 1

7.04945

Chi V 2

5.55938

C Count

Kappa 1

19.3264

Kappa 2

7.48611

Kappa 3

3.38331

Mol Log P

-5.395599999999995

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

68.774

Chi 3 Ch

Dipole X

-0.3729

Dipole Y

0.25239

Dipole Z

2.22517

Iac Mean

1.51005

In Ch Ikey

CZMRCDWAGMRECN-UGDNZRGBSA-NCZMRCDWAGMRECN-UHFFFAOYSA-N

Is Chiral

Ob Score

7.1708229547.1708237.171

Suppress

Tcm Name

太子蔘;泽泻;胖大海暗紫贝母;车前;川续断;刺五加;大青叶;防风;黄苓;黄芪(膜荚黄芪);黄耆;黄芩;芦荟(库拉索芦荟);庐山石韦;蒙古黄芪;羌活;人参山矾根;石苇;糖槭;天麻;甜菜;西洋参;药用甘蔗;药用蒲公英

Chi V 3 C

0.94051

Chi V 3 P

4.07032

Es Sum D O

Es Sum T N

E Adj Equ

313.093

E Adj Mag

444.235

Hba Count

Hbd Count

Iac Total

67.9526

Jurs Rasa

0.31245

Jurs Rncg

0.09597

Jurs Rncs

3.43449

Jurs Rpcg

0.14972

Jurs Rpcs

Jurs Rpsa

0.68754

Jurs Sasa

466.892

Jurs Tasa

145.882

Jurs Tpsa

321.01

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.7347

Shadow Xz

52.2586

Shadow Yz

34.4317

Shadow Nu

2.45469

Tcm Name2

V Adj Equ

232.192

V Adj Mag

268.078

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/sucrose.mol2

Chi V 3 Ch

Dipole Mag

2.27027

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

76.666

Es Sum Ss O

15.446

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.8924

Kappa 2 Am

7.20728

Kappa 3 Am

3.2268

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-175.128

Jurs Dpsa 3

137.315

Jurs Fnsa 1

0.68754

Jurs Fnsa 2

-2.81915

Jurs Fnsa 3

-0.26304

Jurs Fpsa 1

0.31245

Jurs Fpsa 2

0.46667

Jurs Fpsa 3

0.03107

Jurs Pnsa 1

321.01

Jurs Pnsa 2

-1316.23

Jurs Pnsa 3

-122.808

Jurs Ppsa 1

145.882

Jurs Ppsa 3

14.5066

Jurs Wnsa 1

149.877

Jurs Wnsa 2

-614.539

Jurs Wnsa 3

-57.3382

Jurs Wpsa 1

68.111

Jurs Wpsa 3

6.77298

Num Pi Bonds

Tcm Name En

Level1 Name

13.补虚药(60-62);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)

Level2 Name

1.补气药(15-15);1.利水消肿药(11-11);2.清化热痰药(15-15)

Admet Psa 2 D

193.314

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-2.323

Es Sum Ss Nh2

Es Sum Sss Ch

-12.653

Es Sum Sss Nh

Es Sum Ssss C

-2.222

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-4.311

Admet Ext Ppb

-18.3576

Drug Likeness

0.238

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.78764

Shadow Xyfrac

0.62797

Shadow Xzfrac

0.7022

Shadow Yzfrac

0.66565

Strain Energy

13.68

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

342.116

Molecular Sasa

477.864

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.5159

Shadow Ylength

9.39423

Shadow Zlength

5.50615

Level1 Name En

tonifying and replenishing medicinal;dampness-resolving medicinal;cough-suppressing and panting-calming medicinal

Level2 Name En

qi-tonifying medicinal;water-draining and swelling-dispersing medicinal;clearing and heat-phlegm resolving medicinal

Admet Bbb Level

Isomeric Smiles

C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)OC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O

Molecular Savol

413.498

Molecule Weight

342.34

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.15183

Admet Solubility

0.777

Canonical Smiles

C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O

Herb Alias Names

Hex-2-ulofuranosyl hexopyranoside2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol1192061-43-0.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl3h-sucrose2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolalpha-D-Glucopyranoside, beta-D-fructofuranosylZucker13322-96-8

Minimized Energy

24.48

Molecular Weight

342.120

Molecular Volume

256.9257.93

Molecular Weight

342.296342.3 g/mol

Molecule Formula

C12H22O11C24H42O21

Num Macro Chains

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

318.756

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

1.349

Admet Ext Hepatotoxic

-22.9558

Admet Unknown Alog P98

Molecular Surface Area

321.06

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

189.52

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.667

Admet Ext Ppb Applicability#Md

9.20829

Fda Maximum Daily Dose (Fdamdd)

0.000

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.2683

Admet Ext Ppb Applicability#Mdpvalue

0.992243

Molecular Fractional Polar Surface Area

0.59

Admet Ext Hepatotoxic Applicability#Md

6.105

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000013

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999965

Quantitative Estimate Of Drug Likeness（Qed）

0.238