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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15940
- Core Entity Id
- 20886
- Source Entity Count
- 1
- Preferred Name
- Cymarose
- Name En
- Pubchem Id
- 12312898
- Smiles Canonical
- CC(C(C(CC=O)OC)O)O
- Molecular Formula
- C7H14O4
- Molecular Weight
- 162.1850
- Inchikey
- GOYBREOSJSERKM-DSYKOEDSSA-N
- Inchi
- InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1
- Isomeric Smiles
- C[C@H]([C@H]([C@H](CC=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6679
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5260
- Polar Surface Area
- 58.9200
- Molecular Volume
- 139.9400
- Alogp
- -0.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Cymarose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cymarose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cymarose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cymarose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Cymarose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-cymarose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-cymarose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-cymarose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cymarose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
抗疲读毛选花;点地梅叶茶叶花;罗布;希腊杠柳;夹竹桃麻;康毗毒毛旋花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KANG PI DU MAO XUAN HUA;DIAN DI MEI YE CHA YE HUA;LUO BU MA;XI LA GANG LIU;JIA ZHU TAO MA;KANG PI DU MAO XUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kombe Strophanthus*;Spreading Dogbane;Dogbane;Grecian SiIk-vine ;BIack Indian Hemp;Kombe Strophanthus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
13089-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
13089-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
579-04-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
579-04-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymarose
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymarose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cymarose, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cymarose, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Cymarose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Cymarose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Ribo-Hexose, 2,6-dideoxy-3-O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Ribo-Hexose, 2,6-dideoxy-3-O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
K3K57WUC8T
Role
alias
Source
itcmdb_public
Preferred
No
Name
K3K57WUC8T
Role
alias
Source
HERB_v2
Preferred
No
Name
T65F4U7ZF2
Role
alias
Source
itcmdb_public
Preferred
No
Name
T65F4U7ZF2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K3K57WUC8T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K3K57WUC8T
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
D-Cymarose抗疲读毛选花;点地梅叶茶叶花;罗布;希腊杠柳;夹竹桃麻;康毗毒毛旋花KANG PI DU MAO XUAN HUA;DIAN DI MEI YE CHA YE HUA;LUO BU MA;XI LA GANG LIU;JIA ZHU TAO MA;KANG PI DU MAO XUAN HUAKombe Strophanthus*;Spreading Dogbane;Dogbane;Grecian SiIk-vine ;BIack Indian Hemp;Kombe Strophanthus*(3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal13089-76-4579-04-4Cymarose, D-D-Ribo-Hexose, 2,6-dideoxy-3-O-methyl-K3K57WUC8TT65F4U7ZF2UNII-K3K57WUC8T
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022402HBIN022833
Npass
NPC145059NPC194758
Tcmid
333094548
Sym Map
SMIT23249
Pub Chem
123128985461156
Tcmbank
TCMBANKIN019816TCMBANKIN054561TCMBANKIN060276
Etcm Ingredient
Cymarose
Itcmdb Generated
ITX-INGREDIENT-22CFAC6CDEB5ITX-INGREDIENT-CA656CB60E3CITX-INGREDIENT-E59CF4177E8A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.35504
Jy
2.56332
Bic
0.82249
Cic
0.61408
Phi
2.8353
Sic
0.82249
Log D
-0.451
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
-0.451
Chi 0
8.43072
Chi 1
5.14706
Chi 2
4.5813
In Ch I
InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1
Mol Wt
162.185
Pmi X
52.903
Energy
20.32
Sc 3 C
4
Sc 3 P
18
Smiles
CC(C(C(CC=O)OC)O)OCC1C(C(CC(O1)O)OC)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[H])C([H])([H])[C@]1([H])OC([H])([H])[H]
Zagreb
52
Chi 3 C
0.88349
Chi 3 P
3.64478
Chi V 0
6.72743
Chi V 1
3.69226
Chi V 2
2.79629
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.9753
Mol Log P
-0.6678999999999998
Sc 3 Ch
0
Version
v2
Alog P Mr
37.619
Chi 3 Ch
0
Dipole X
-0.83028
Dipole Y
-0.46521
Dipole Z
-0.58942
Iac Mean
1.40567
In Ch Ikey
GOYBREOSJSERKM-DSYKOEDSSA-N
Is Chiral
0
Suppress
0
Tcm Name
抗疲读毛选花;点地梅叶茶叶花;罗布;希腊杠柳;夹竹桃麻;康毗毒毛旋花
Admet Bbb
-1.235
Chi V 3 C
0.3929
Chi V 3 P
1.97028
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
2
Hbd Count
1
Iac Total
35.142
Jurs Rasa
0.61099
Jurs Rncg
0.25557
Jurs Rncs
9.6393
Jurs Rpcg
0.31226
Jurs Rpcs
5.27941
Jurs Rpsa
0.389
Jurs Sasa
307.938
Jurs Tasa
188.149
Jurs Tpsa
119.789
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
42.8132
Shadow Xz
31.3874
Shadow Yz
25.8592
Shadow Nu
2.00329
Tcm Name2
KANG PI DU MAO XUAN HUA;DIAN DI MEI YE CHA YE HUA;LUO BU MA;XI LA GANG LIU;JIA ZHU TAO MA;KANG PI DU MAO XUAN HUA
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1860.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.11945
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
18.479
Es Sum Ss O
9.91
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.93225
Kappa 2 Am
3.49165
Kappa 3 Am
1.90036
Num Hdonors
2
Num Chains
4
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
3.219
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-52.8866
Jurs Dpsa 3
54.6561
Jurs Fnsa 1
0.58587
Jurs Fnsa 2
-0.88864
Jurs Fnsa 3
-0.15196
Jurs Fpsa 1
0.41412
Jurs Fpsa 2
0.20846
Jurs Fpsa 3
0.02553
Jurs Pnsa 1
180.412
Jurs Pnsa 2
-273.644
Jurs Pnsa 3
-46.7919
Jurs Ppsa 1
127.526
Jurs Ppsa 3
7.86421
Jurs Wnsa 1
55.5559
Jurs Wnsa 2
-84.2656
Jurs Wnsa 3
-14.409
Jurs Wpsa 1
39.2701
Jurs Wpsa 3
2.42169
Num Pi Bonds
0
Tcm Name En
Kombe Strophanthus*;Spreading Dogbane;Dogbane;Grecian SiIk-vine ;BIack Indian Hemp;Kombe Strophanthus*
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.335
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.113
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.451
Admet Ext Ppb
-7.39869
Drug Likeness
0.526
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
2
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.4673
Shadow Xyfrac
0.56302
Shadow Xzfrac
0.6901
Shadow Yzfrac
0.68125
Strain Energy
7.76
Es Count Ss Ch2
1
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
162.089
Molecular Sasa
322.265
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.54536
Shadow Ylength
7.96638
Shadow Zlength
4.76483
Admet Bbb Level
3
Isomeric Smiles
C[C@H]([C@H]([C@H](CC=O)OC)O)O
Molecular Savol
277.273
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.4435
Admet Solubility
0.285
Canonical Smiles
CC(C(C(CC=O)OC)O)O
Herb Alias Names
D-CymaroseCymarose, D-579-04-4UNII-K3K57WUC8TK3K57WUC8T13089-76-4D-Ribo-Hexose, 2,6-dideoxy-3-O-methyl-(3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanalT65F4U7ZF2
Minimized Energy
12.56
Molecular Weight
162.090
Molecular Volume
139.94
Molecular Weight
162.18 g/mol162.184
Num Macro Chains
0
Molecular Formula
C7H14O4
Molecular Formula
C7H14O4
Molecular Formula
C7H14O4
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.08
Admet Ext Hepatotoxic
0.55553
Admet Unknown Alog P98
0
Molecular Surface Area
177.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.309
Admet Ext Ppb Applicability#Md
12.3748
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5125
Admet Ext Ppb Applicability#Mdpvalue
0.037768
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
10.1875
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000946
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.058985
Quantitative Estimate Of Drug Likeness（Qed）
0.526