Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 12Ingredient: 1Reference: 1Target: 6Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28568
- Core Entity Id
- 34939
- Source Entity Count
- 1
- Preferred Name
- Pinitol
- Name En
- Pubchem Id
- 151108
- Smiles Canonical
- COC1C(C(C(C(C1O)O)O)O)O
- Molecular Formula
- C7H14O6
- Molecular Weight
- 194.1830
- Inchikey
- DSCFFEYYQKSRSV-FEPQRWDDSA-N
- Inchi
- InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1
- Isomeric Smiles
- COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O
- Cas Id
- Ob Score
- 22.3049
- Mol Logp
- -3.1805
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3010
- Polar Surface Area
- 110.3800
- Molecular Volume
- 149.2000
- Alogp
- -2.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ononitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pinitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-pinitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-0-methyl-l-chiro-inositol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-0-methyl-l-chiro-inositol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-Quebrachitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Quebrachitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-quebrachitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-quebrachitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ononitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ononitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ononitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ononitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pinitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
夜关门
Role
TCM_name
Source
TCMBank
Preferred
No
Name
橡胶树;艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沙棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苜蓿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG JIAO SHU;AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YE GUAN MEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AIfaIfa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cuneate Lespedeza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Para Rubbertree;Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sea-buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1r,2s,3s,4s,5s,6r)-6-methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S)-6-METHOXYCYCLOHEXANE-1,2,3,4,5-PENTOL
Role
alias
Source
TCMBank
Preferred
No
Name
(?)-Pinitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-D-4-O-METHYL-MYO-INOSITOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1-D-4-O-METHYL-MYO-INOSITOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methoxycyclohexane-2,3,4,5,6-pentaol
Role
alias
Source
TCMBank
Preferred
No
Name
10284-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
10284-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1D-6-O-Methyl-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1L-3-O-methyl-chiro-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-0-methyl-chiro-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-Methyl-L-chiro-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-Methyl-L-chiro-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-Methyl-epi-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-O-methyl-l-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-Methyl-D-chiro-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methyl-D-chiro-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
3559-00-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
4CN-0916
Role
alias
Source
TCMBank
Preferred
No
Name
6-O-Methyl-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
TCMBank
Preferred
No
Name
60537-25-9
Role
alias
Source
TCMBank
Preferred
No
Name
642-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
642-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
A800629
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L5KHM
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZAV
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q79P1
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006272497
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024283476
Role
alias
Source
TCMBank
Preferred
No
Name
AS-15082
Role
alias
Source
TCMBank
Preferred
No
Name
BG01510465
Role
alias
Source
TCMBank
Preferred
No
Name
Brahol
Role
alias
Source
HERB_v2
Preferred
No
Name
Brahol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06353
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:28762
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:37209
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL171890
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B1658
Role
alias
Source
TCMBank
Preferred
No
Name
D-4-O-Methyl-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
D-4-O-Methyl-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Pinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Pinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-ononitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-ononitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Ononitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
F714097C-1457-496B-BD0D-EBEFDCA5BF7E
Role
alias
Source
SymMap_v2
Preferred
No
Name
Inositol, L-chiro-
Role
alias
Source
TCMBank
Preferred
No
Name
Inzitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inzitol
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Ononitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Quebrachitol
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Quebrachitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-chiro-Inositol, 2-O-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
L-chiro-Inositol, 2-O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-chiro-Inositol, 2-O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-pinitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-7951850879
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002639102
Role
alias
Source
TCMBank
Preferred
No
Name
Matezit
Role
alias
Source
TCMBank
Preferred
No
Name
Methylinositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylinositol
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-023-220-422
Role
alias
Source
TCMBank
Preferred
No
Name
N934
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095666-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-131046
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-231332
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-43336
Role
alias
Source
TCMBank
Preferred
No
Name
NSC128700
Role
alias
Source
TCMBank
Preferred
No
Name
NSC26254
Role
alias
Source
TCMBank
Preferred
No
Name
Ononitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oprea1_249757
Role
alias
Source
TCMBank
Preferred
No
Name
P2219
Role
alias
Source
TCMBank
Preferred
No
Name
Pinite (inositol derivative)
Role
alias
Source
TCMBank
Preferred
No
Name
Pinitol
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachit
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quebrachit
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebrachitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebrachitol
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachitol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24537
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3437530
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR001548553
Role
alias
Source
TCMBank
Preferred
No
Name
ST069274
Role
alias
Source
TCMBank
Preferred
No
Name
Sennit
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N55OCE7X7M component DSCFFEYYQKSRSV-FQGZZYRYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
VC30824
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100075817
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC216449148
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC242463987
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC242463987
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3978754
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3978754
Role
alias
Source
TCMBank
Preferred
No
Name
epi-Inositol,6-O-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
l-quebrachitol
Role
alias
Source
TCMBank
Preferred
No
Name
ononitol
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ononitol(+)-pinitol2-0-methyl-l-chiro-inositolL-Quebrachitol夜关门橡胶树;艾叶沙棘苜蓿MU XUXIANG JIAO SHU;AI YEYE GUAN MENAIfaIfaCuneate LespedezaPara Rubbertree;Argy Wormwood Leafsea-buckthorn(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol(1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol(1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol(1r,2s,3s,4s,5s,6r)-6-methoxycyclohexane-1,2,3,4,5-pentaol(3S,6S)-6-METHOXYCYCLOHEXANE-1,2,3,4,5-PENTOL(?)-Pinitol1-D-4-O-METHYL-MYO-INOSITOL1-Methoxycyclohexane-2,3,4,5,6-pentaol10284-63-61D-6-O-Methyl-myo-inositol1L-3-O-methyl-chiro-inositol2-0-methyl-chiro-inositol2-O-Methyl-L-chiro-inositol2-O-Methyl-epi-inositol2-O-methyl-l-inositol3-O-Methyl-D-chiro-inositol3559-00-04CN-09166-O-Methyl-myo-inositol6-methoxycyclohexane-1,2,3,4,5-pentaol6-methoxycyclohexane-1,2,3,4,5-pentol60537-25-9642-38-6A800629AC1L5KHMAC1NSZAVAC1Q79P1AKOS006272497AKOS024283476AS-15082BG01510465BraholC06353CHEBI:28762CHEBI:37209CHEMBL171890CTK5B1658D-4-O-Methyl-myo-inositolD-PinitolD-ononitolDL-OnonitolF714097C-1457-496B-BD0D-EBEFDCA5BF7EInositol, L-chiro-InzitolL-OnonitolL-chiro-Inositol, 2-O-methyl-L-pinitolMCULE-7951850879MLS002639102MatezitMethylinositolMolPort-023-220-422N934NCGC00095666-01NSC-131046NSC-231332NSC-43336NSC128700NSC26254Oprea1_249757P2219Pinite (inositol derivative)QuebrachitQuebrachitolQuebrachitol, (-)-SCHEMBL24537SCHEMBL3437530SMR001548553ST069274SennitUNII-N55OCE7X7M component DSCFFEYYQKSRSV-FQGZZYRYSA-NVC30824ZINC100075817ZINC216449148ZINC242463987ZINC3978754epi-Inositol,6-O-methyl- (9CI)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
484-68-4
Hit
C1132
Herb
HBIN003423HBIN033603HBIN038169HBIN039968HBIN039969
Npass
NPC1148NPC141032NPC157857NPC207656
Tcmid
1610817377182893372436378
Tcmsp
MOL005424MOL012407
Sym Map
SMIT00228SMIT17003SMIT17394
Tcm Id
1699317252295923678
Pub Chem
1511081646192308815320294
Tcmbank
TCMBANKIN032153TCMBANKIN053361TCMBANKIN053545TCMBANKIN057056TCMBANKIN061901
Itcmdb Generated
ITX-INGREDIENT-1FBE6A20C800ITX-INGREDIENT-4A8349580DFDITX-INGREDIENT-684FCFA8A84BITX-INGREDIENT-EB7C4B01FDEDITX-INGREDIENT-EE3BDF58D19B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91434
Jx
2.6203
Jy
2.84167
Bic
0.51732
Cic
1.78609
Phi
3.22542
Sic
0.51732
Log D
-2.656
Sc 0
13
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-2.656
Chi 0
10.1712
Chi 1
6.0021
Chi 2
5.36768
In Ch I
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
Mol Wt
194.183
Pmi X
68.564470.370675.2569
Energy
3.3131.3532.19
Sc 3 C
6
Sc 3 P
26
Smiles
COC1C(C(C(C(C1O)O)O)O)OO([H])C1([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H][C@@]1([H])(O[H])[C@]([H])(O[H])C([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])O[H][C@]1([H])(O[H])[C@@]([H])(O[H])C([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C1([H])O[H][C@]1([H])(O[H])[C@@]([H])(O[H])C([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])OC([H])([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.09833
Chi 3 P
5.13947
Chi V 0
7.10841
Chi V 1
3.93494
Chi V 2
3.15328
C Count
7
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
1.77514
Mol Log P
-3.180499999999999
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.526
Chi 3 Ch
0
Dipole X
-0.86024-1.123590.922621.26347
Dipole Y
-1.31166-1.7139-1.829891.0883
Dipole Z
-0.08773-0.22009-0.36721-0.36773
Iac Mean
1.47843
In Ch Ikey
DSCFFEYYQKSRSV-FEPQRWDDSA-NDSCFFEYYQKSRSV-MBXCVVGISA-N
Is Chiral
0
Ob Score
22.3048855922.30488622.305
Suppress
0
Tcm Name
夜关门橡胶树;艾叶沙棘苜蓿
Chi V 3 C
0.50889
Chi V 3 P
2.34501
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
1
Hbd Count
5
Iac Total
39.9177
Jurs Rasa
0.342970.3440.355210.35683
Jurs Rncg
0.1675
Jurs Rncs
6.317536.892037.035627.10741
Jurs Rpcg
0.16165
Jurs Rpcs
0.81990.897990.976071.05416
Jurs Rpsa
0.643160.644780.655990.65702
Jurs Sasa
322.187325.698327.459329.282
Jurs Tasa
112.31113.276114.966115.691
Jurs Tpsa
207.221210.006215.149216.007
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
44.744944.745648.053448.2632
Shadow Xz
31.787332.961136.044336.0445
Shadow Yz
26.380727.190728.6596
Shadow Nu
1.552681.55271.923541.98748
Tcm Name2
MU XUXIANG JIAO SHU;AI YEYE GUAN MEN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/6492.mol2/TCM_database/2003_3d_all/6902.mol2/TCM_database/2003_3d_all/7190.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/L-quebrachitol.mol2
Reference
66658
Chi V 3 Ch
0
Dipole Mag
1.583941.669872.0822.08205
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
46.074
Es Sum Ss O
4.673
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
3.86871
Kappa 3 Am
1.68816
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
1.23
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-102.731-102.84-92.2542-94.3154
Jurs Dpsa 3
88.402589.587191.183791.5883
Jurs Fnsa 1
0.643160.644780.655990.65702
Jurs Fnsa 2
-1.48766-1.49141-1.51732-1.51971
Jurs Fnsa 3
-0.24867-0.24927-0.25357-0.25396
Jurs Fpsa 1
0.342970.3440.355210.35683
Jurs Fpsa 2
0.242110.242840.250750.2519
Jurs Fpsa 3
0.02450.024580.025710.0258
Jurs Pnsa 1
207.221210.006215.149216.007
Jurs Pnsa 2
-479.302-485.745-497.641-499.624
Jurs Pnsa 3
-80.1168-81.1836-83.1588-83.4934
Jurs Ppsa 1
112.31113.276114.966115.691
Jurs Ppsa 3
8.024948.094928.285688.4035
Jurs Wnsa 1
66.763868.398670.452771.1272
Jurs Wnsa 2
-154.425-158.206-162.957-164.517
Jurs Wnsa 3
-25.8126-26.4413-27.2311-27.4929
Jurs Wpsa 1
36.776837.040737.299737.6803
Jurs Wpsa 3
2.627842.665512.669542.73699
Num Pi Bonds
0
Tcm Name En
AIfaIfaCuneate LespedezaPara Rubbertree;Argy Wormwood Leafsea-buckthorn
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
113.007
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.479
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.656
Admet Ext Ppb
-8.0562
Drug Likeness
0.301
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
1
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
6
Organic Count
13
Rad Of Gyration
1.596151.626531.63179
Shadow Xyfrac
0.645310.648520.65691
Shadow Xzfrac
0.587370.696170.72048
Shadow Yzfrac
0.644960.701040.715
Strain Energy
11.8311.883.36
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.079
Molecular Sasa
330.949
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.371729.535419.761199.76128
Shadow Ylength
7.068277.068317.805417.84344
Shadow Zlength
4.797724.872116.286636.28666
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)OCOC1[C@@H]([C@H](C([C@@H]([C@H]1O)O)O)O)O
Molecular Savol
286.637
Molecule Weight
194.21
Num Atom Classes
139
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.13448
Admet Solubility
2.328
Canonical Smiles
COC1C(C(C(C(C1O)O)O)O)O
Herb Alias Names
L-Quebrachitol642-38-6Quebrachitol(-)-QuebrachitolQuebrachit2-O-Methyl-L-chiro-inositolBraholL-chiro-Inositol, 2-O-methyl-Quebrachitol, (-)-(1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Minimized Energy
-0.0519.5220.31
Molecular Volume
149.2150.91154.69
Molecular Weight
194.18 g/mol194.182
Molecule Formula
C7H14O6
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
04
Molecular Solubility
0.173
Admet Ext Hepatotoxic
-2.55601
Admet Unknown Alog P98
0
Molecular Surface Area
194.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
02
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.604
Admet Ext Ppb Applicability#Md
12.1863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6833
Admet Ext Ppb Applicability#Mdpvalue
0.061241
Molecular Fractional Polar Surface Area
0.568
Admet Ext Hepatotoxic Applicability#Md
8.94505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000055e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.484847