Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17660
- Core Entity Id
- 22800
- Source Entity Count
- 1
- Preferred Name
- Dulcitol
- Name En
- Pubchem Id
- 11850
- Smiles Canonical
- C(C(C(C(C(CO)O)O)O)O)O
- Molecular Formula
- C6H14O6
- Molecular Weight
- 182.1720
- Inchikey
- FBPFZTCFMRRESA-GUCUJZIJSA-N
- Inchi
- InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
- Isomeric Smiles
- C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
- Cas Id
- Ob Score
- 10.6910
- Mol Logp
- -3.5854
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2610
- Polar Surface Area
- 121.3800
- Molecular Volume
- 147.1400
- Alogp
- -2.9410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meso-Galactitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dulcitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dulcitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dulcitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dulcitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dulcitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Meso-Galactitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meso-galactitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meso-galactitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
galactitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水栀; 椰子瓤; 丝棉木; 豆薯; 枇杷叶; 桫拉木; 无爷藤; 海红豆; 鬼箭羽; 水栀叶; 荠菜; 欧洲花楸; 扶芳藤; 雷公藤; 紫果卫矛; 杜仲; 索拉姆; 阿拉伯婆婆纳; 原蚕子; 石榴根;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI ZHI; YE ZI RANG; SI MIAN MU; DOU SHU; PI PA YE; SUO LA MU; WU YE TENG; HAI HONG DOU; GUI JIAN YU; HAI HONG DOU; SHUI ZHI YE; JI CAI; OU ZHOU HUA QIU; FU FANG TENG; SI MIAN MU; LEI GONG TENG; ZI GUO WEI MAO; DU ZHONG; SUO LA MU; A LA BO PO PO NA; YUAN CAN ZI; SHI LIU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigflower Cape Jasmine; Coconut Albumen; Winterberry Euonymus; Wayaka Yambean; Loquat Leaf; Prinos-like Salacia ; Filiform Cassytha; Sandal Beadtree ; Winged Euonymus; Sandal Beadtree; Bigflower Cape Jasmine Leaf; Shepherdspurse; European Mountainash; Forture Euonymus; Winterberry Euonymus; Common Threewingnut; Eastern Wahoo; Eucommia; Prinos-like Salacia; Iran Speedwell; Silkworm Egg; Pomegranate Seed; Winged Euonymus ;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
18089-21-9
Role
alias
Source
TCMBank
Preferred
No
Name
40742-76-5
Role
alias
Source
TCMBank
Preferred
No
Name
488-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
608-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
608-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NUSPZ
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19423
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024258141
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-43765
Role
alias
Source
TCMBank
Preferred
No
Name
C-25615
Role
alias
Source
TCMBank
Preferred
No
Name
C01507
Role
alias
Source
TCMBank
Preferred
No
Name
CC-29952
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16813
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18202
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8B4049
Role
alias
Source
TCMBank
Preferred
No
Name
D-Galactitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galactitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0256_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
DB-051581
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-165-2
Role
alias
Source
TCMBank
Preferred
No
Name
Euonymit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euonymit
Role
alias
Source
HERB_v2
Preferred
No
Name
FBPFZTCFMRRESA-UNTFVMJOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0627851
Role
alias
Source
TCMBank
Preferred
No
Name
I0725
Role
alias
Source
TCMBank
Preferred
No
Name
I14-60913
Role
alias
Source
TCMBank
Preferred
No
Name
K-9194
Role
alias
Source
TCMBank
Preferred
No
Name
KB-53227
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000XZK
Role
alias
Source
TCMBank
Preferred
No
Name
L-Idit
Role
alias
Source
TCMBank
Preferred
No
Name
L-Iditol
Role
alias
Source
TCMBank
Preferred
No
Name
L-Iditol, >=98%
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064289
Role
alias
Source
TCMBank
Preferred
No
Name
Melampyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melampyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Melampyrit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melampyrit
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-003-848-134
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1944
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL435775
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbo
Role
alias
Source
TCMBank
Preferred
No
Name
W-202860
Role
alias
Source
TCMBank
Preferred
No
Name
WURCS=1.0/1,0/[h2121h]
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02034453
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04521466
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5178945
Role
alias
Source
TCMBank
Preferred
No
Name
dulcite
Role
alias
Source
HERB_v2
Preferred
No
Name
dulcite
Role
alias
Source
itcmdb_public
Preferred
No
Name
dulcitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
dulcitol
Role
alias
Source
TCMBank
Preferred
No
Name
dulcitol
Role
alias
Source
HERB_v2
Preferred
No
Name
dulcose
Role
alias
Source
HERB_v2
Preferred
No
Name
dulcose
Role
alias
Source
itcmdb_public
Preferred
No
Name
galactitol
Role
alias
Source
HERB_v2
Preferred
No
Name
galactitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
meso-galactitol
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
sorbitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Sorbitol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3,4,5,6-Hexanehexol
Role
alias
Source
TCMBank
Preferred
No
Name
15060-73-8
Role
alias
Source
TCMBank
Preferred
No
Name
309532_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
36134-87-9
Role
alias
Source
TCMBank
Preferred
No
Name
3959-53-3
Role
alias
Source
TCMBank
Preferred
No
Name
47841_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
50-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
63800-20-4
Role
alias
Source
TCMBank
Preferred
No
Name
75398-79-7
Role
alias
Source
TCMBank
Preferred
No
Name
8013-15-8
Role
alias
Source
TCMBank
Preferred
No
Name
8014-89-9
Role
alias
Source
TCMBank
Preferred
No
Name
8036-93-9
Role
alias
Source
TCMBank
Preferred
No
Name
8042-39-5
Role
alias
Source
TCMBank
Preferred
No
Name
8045-74-7
Role
alias
Source
TCMBank
Preferred
No
Name
8046-05-7
Role
alias
Source
TCMBank
Preferred
No
Name
85529_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
97336_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
98201-93-5
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19424
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1898
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17924
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Sorbitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Sorbit
Role
alias
Source
TCMBank
Preferred
No
Name
D-Sorbite
Role
alias
Source
TCMBank
Preferred
No
Name
D-Sorbitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Sorbitol (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
D00096
Role
alias
Source
TCMBank
Preferred
No
Name
Diakarmon
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-061-5
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3029
Role
alias
Source
TCMBank
Preferred
No
Name
Foodol D 70
Role
alias
Source
TCMBank
Preferred
No
Name
Glucarine
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 801
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydric alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Karion (carbohydrate)
Role
alias
Source
TCMBank
Preferred
No
Name
Karion instant
Role
alias
Source
TCMBank
Preferred
No
Name
L-Gulitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-188010
Role
alias
Source
SymMap_v2
Preferred
No
Name
Multitol
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 25944
Role
alias
Source
TCMBank
Preferred
No
Name
Neosorb 20/60DC
Role
alias
Source
TCMBank
Preferred
No
Name
Neosorb 70/02
Role
alias
Source
TCMBank
Preferred
No
Name
Neosorb 70/70
Role
alias
Source
TCMBank
Preferred
No
Name
Neosorb P 20/60
Role
alias
Source
TCMBank
Preferred
No
Name
Neosorb P 60
Role
alias
Source
TCMBank
Preferred
No
Name
S0900_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S1876_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S3889_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S6021_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S7547_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S8143_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SOR
Role
alias
Source
TCMBank
Preferred
No
Name
Sionit K
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol (NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol 3% in plastic container
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol 3% in plastic container (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol F
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol F solution
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol FP
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbitol solutions
Role
alias
Source
TCMBank
Preferred
No
Name
W302902_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02042995
Role
alias
Source
TCMBank
Preferred
No
Name
glucitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
hexitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
488-44-8
Role
alias
Source
TCMBank
Preferred
No
Name
87-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allitol
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Mannitol
Role
alias
Source
HERB_v2
Preferred
No
Name
GALACTITOL (D)
Role
alias
Source
TCMBank
Preferred
No
Name
Hexahydroxyhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Karion
Role
alias
Source
itcmdb_public
Preferred
No
Name
SORBITOL, (D)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sorbit
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03831017
Role
alias
Source
TCMBank
Preferred
No
Name
hexane-1,2,3,4,5,6-hexaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexane-1,2,3,4,5,6-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Meso-Galactitolgalactitol水栀; 椰子瓤; 丝棉木; 豆薯; 枇杷叶; 桫拉木; 无爷藤; 海红豆; 鬼箭羽; 水栀叶; 荠菜; 欧洲花楸; 扶芳藤; 雷公藤; 紫果卫矛; 杜仲; 索拉姆; 阿拉伯婆婆纳; 原蚕子; 石榴根;SHUI ZHI; YE ZI RANG; SI MIAN MU; DOU SHU; PI PA YE; SUO LA MU; WU YE TENG; HAI HONG DOU; GUI JIAN YU; HAI HONG DOU; SHUI ZHI YE; JI CAI; OU ZHOU HUA QIU; FU FANG TENG; SI MIAN MU; LEI GONG TENG; ZI GUO WEI MAO; DU ZHONG; SUO LA MU; A LA BO PO PO NA; YUAN CAN ZI; SHI LIU GENBigflower Cape Jasmine; Coconut Albumen; Winterberry Euonymus; Wayaka Yambean; Loquat Leaf; Prinos-like Salacia ; Filiform Cassytha; Sandal Beadtree ; Winged Euonymus; Sandal Beadtree; Bigflower Cape Jasmine Leaf; Shepherdspurse; European Mountainash; Forture Euonymus; Winterberry Euonymus; Common Threewingnut; Eastern Wahoo; Eucommia; Prinos-like Salacia; Iran Speedwell; Silkworm Egg; Pomegranate Seed; Winged Euonymus ;(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol18089-21-940742-76-5488-45-9608-66-2AC1NUSPZAI3-19423AKOS024258141ANW-43765C-25615C01507CC-29952CHEBI:16813CHEBI:18202CTK8B4049D-GalactitolD0256_SIGMADB-051581EINECS 210-165-2EuonymitFBPFZTCFMRRESA-UNTFVMJOSA-NFT-0627851I0725I14-60913K-9194KB-53227KS-00000XZKL-IditL-IditolL-Iditol, >=98%MFCD00064289MelampyrinMelampyritMolPort-003-848-134NSC 1944SCHEMBL435775SorboW-202860WURCS=1.0/1,0/[h2121h]ZINC02034453ZINC04521466ZINC5178945dulcitedulcoseSorbitol(-)-Sorbitol(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol1,2,3,4,5,6-Hexanehexol15060-73-8309532_ALDRICH36134-87-93959-53-347841_SUPELCO50-70-463800-20-475398-79-78013-15-88014-89-98036-93-98042-39-58045-74-78046-05-785529_FLUKA97336_FLUKA98201-93-5AI3-19424CCRIS 1898CHEBI:17924D-(-)-SorbitolD-GlucitolD-SorbitD-SorbiteD-SorbitolD-Sorbitol (JP15)D00096DiakarmonEINECS 200-061-5FEMA No. 3029Foodol D 70GlucarineHSDB 801Hexahydric alcoholKarion (carbohydrate)Karion instantL-GulitolLS-188010MultitolNSC 25944Neosorb 20/60DCNeosorb 70/02Neosorb 70/70Neosorb P 20/60Neosorb P 60S0900_SIGMAS1876_SIGMAS3889_SIGMAS6021_SIGMAS7547_SIGMAS8143_SIGMASORSionit KSorbitol (NF)Sorbitol 3% in plastic containerSorbitol 3% in plastic container (TN)Sorbitol FSorbitol F solutionSorbitol FPSorbitol solutionsW302902_ALDRICHZINC02042995glucitolHexitol(2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol488-44-887-78-5AllitolDL-MannitolGALACTITOL (D)HexahydroxyhexaneInChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2HKarionSORBITOL, (D)SorbitZINC03831017hexane-1,2,3,4,5,6-hexaolhexane-1,2,3,4,5,6-hexol
Cross References
Trusted external identifiers retained for this final record.
Cas
18089-21-98036-93-9488-44-8
Hit
C0594C1073
Herb
HBIN024556HBIN026986HBIN034793HBIN044403HBIN029341
Npass
NPC293908NPC92507NPC66052NPC192065
Tcmid
308083099366312309033101
Tcmsp
MOL000550MOL006356MOL013041
Sym Map
SMIT03120SMIT15209SMIT00634SMIT13746
Tcm Id
24983879
Pub Chem
118505780453
Tcmbank
TCMBANKIN053004TCMBANKIN057937TCMBANKIN004857TCMBANKIN021186
Etcm Ingredient
Dulcitol
Itcmdb Generated
ITX-INGREDIENT-12ED3C8F6E9EITX-INGREDIENT-6905AABF71C8ITX-INGREDIENT-BB013496A338
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.74284
Jy
4.06418
Bic
0.65086
Cic
1.33333
Phi
5.30519
Sic
0.62807
Log D
-2.941
Sc 0
12
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
-2.941
Chi 0
9.72361
Chi 1
5.54011
Chi 2
4.48929
In Ch I
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
Mol Wt
182.172
Pmi X
32.8725
Energy
1.57
Sc 3 C
4
Sc 3 P
16
Smiles
C(C(C(C(C(CO)O)O)O)O)OC([H])([H])([C@]([C@]([C@]([C@](C([H])([H])O[H])([H])O[H])(O[H])[H])(O[H])[H])([H])O[H])O[H]
Zagreb
50
Chi 3 C
0.8563
Chi 3 P
3.91238
Chi V 0
6.40689
Chi V 1
3.48174
Chi V 2
2.48102
Kappa 1
12
Kappa 2
5.61224
Kappa 3
3.51562
Mol Log P
-3.585399999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
38.403
Chi 3 Ch
0
Dipole X
-0.00008
Dipole Y
-0.00016
Dipole Z
-0.00009
Iac Mean
1.45726
In Ch Ikey
FBPFZTCFMRRESA-GUCUJZIJSA-N
Is Chiral
0
Ob Score
10.69110.69104112
Suppress
0
Tcm Name
水栀; 椰子瓤; 丝棉木; 豆薯; 枇杷叶; 桫拉木; 无爷藤; 海红豆; 鬼箭羽; 水栀叶; 荠菜; 欧洲花楸; 扶芳藤; 雷公藤; 紫果卫矛; 杜仲; 索拉姆; 阿拉伯婆婆纳; 原蚕子; 石榴根;
Chi V 3 C
0.38295
Chi V 3 P
1.51247
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
6
Iac Total
37.8889
Jurs Rasa
0.26939
Jurs Rncg
0.16833
Jurs Rncs
8.33294
Jurs Rpcg
0.19207
Jurs Rpcs
1.29897
Jurs Rpsa
0.7306
Jurs Sasa
331.729
Jurs Tasa
89.3647
Jurs Tpsa
242.365
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
44.5101
Shadow Xz
39.8668
Shadow Yz
22.786
Shadow Nu
2.17183
Tcm Name2
SHUI ZHI; YE ZI RANG; SI MIAN MU; DOU SHU; PI PA YE; SUO LA MU; WU YE TENG; HAI HONG DOU; GUI JIAN YU; HAI HONG DOU; SHUI ZHI YE; JI CAI; OU ZHOU HUA QIU; FU FANG TENG; SI MIAN MU; LEI GONG TENG; ZI GUO WEI MAO; DU ZHONG; SUO LA MU; A LA BO PO PO NA; YUAN CAN ZI; SHI LIU GEN
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2633.mol2
Reference
2, 6, 587, 658, 1521, 4180, 4211
Chi V 3 Ch
0
Dipole Mag
0.00019
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
52.176
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.76
Kappa 2 Am
5.41346
Kappa 3 Am
3.35962
Num Hdonors
6
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153
Jurs Dpsa 3
101.963
Jurs Fnsa 1
0.7306
Jurs Fnsa 2
-1.70795
Jurs Fnsa 3
-0.28502
Jurs Fpsa 1
0.26939
Jurs Fpsa 2
0.15514
Jurs Fpsa 3
0.02234
Jurs Pnsa 1
242.365
Jurs Pnsa 2
-566.577
Jurs Pnsa 3
-94.5493
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
7.41343
Jurs Wnsa 1
80.3994
Jurs Wnsa 2
-187.95
Jurs Wnsa 3
-31.3648
Jurs Wpsa 1
29.6449
Jurs Wpsa 3
2.45925
Num Pi Bonds
0
Tcm Name En
Bigflower Cape Jasmine; Coconut Albumen; Winterberry Euonymus; Wayaka Yambean; Loquat Leaf; Prinos-like Salacia ; Filiform Cassytha; Sandal Beadtree ; Winged Euonymus; Sandal Beadtree; Bigflower Cape Jasmine Leaf; Shepherdspurse; European Mountainash; Forture Euonymus; Winterberry Euonymus; Common Threewingnut; Eastern Wahoo; Eucommia; Prinos-like Salacia; Iran Speedwell; Silkworm Egg; Pomegranate Seed; Winged Euonymus ;
Admet Psa 2 D
124.892
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.452
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.393
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
6
Admet Alog P98
-2.941
Admet Ext Ppb
-11.3757
Drug Likeness
0.261
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.43858
Shadow Xyfrac
0.6418
Shadow Xzfrac
0.63967
Shadow Yzfrac
0.71358
Strain Energy
2.95
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
182.079
Molecular Sasa
337.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6343
Shadow Ylength
5.96092
Shadow Zlength
5.35688
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
Molecular Savol
292.632
Molecule Weight
182.2
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85695
Admet Solubility
3.353
Canonical Smiles
C(C(C(C(C(CO)O)O)O)O)O
Herb Alias Names
galactitol608-66-2dulcitedulcoseEuonymitD-GalactitolMelampyrinMelampyrit(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol
Minimized Energy
-1.38
Molecular Weight
182.080
Molecular Volume
147.14
Molecular Weight
182.17 g/mol182.172
Molecule Formula
C6H14O6
Num Macro Chains
0
Molecular Formula
C6H14O6
Molecular Formula
C6H14O6
Molecular Formula
C6H14O6
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
229.661
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.731
Admet Ext Hepatotoxic
-5.22946
Admet Unknown Alog P98
0
Molecular Surface Area
194.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
121.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.679
Admet Ext Ppb Applicability#Md
10.1063
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7554
Admet Ext Ppb Applicability#Mdpvalue
0.877502
Molecular Fractional Polar Surface Area
0.625
Admet Ext Hepatotoxic Applicability#Md
6.62286
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999255
Quantitative Estimate Of Drug Likeness（Qed）
0.261