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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28370
- Core Entity Id
- 34719
- Source Entity Count
- 1
- Preferred Name
- Oleandrose
- Name En
- Pubchem Id
- 5461155
- Smiles Canonical
- CC(C(C(CC=O)OC)O)O
- Molecular Formula
- C7H14O4
- Molecular Weight
- 162.1850
- Inchikey
- GOYBREOSJSERKM-ACZMJKKPSA-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-/m0/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
- 139.6000
- Alogp
- -0.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleandrose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oleandrose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleandrose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleandrose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
萝藦子;福寿草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO MO ZI;FU SHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Metaplexis Seed;Amur Adonis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4S,5S)-4,5-dihydroxy-3-methoxyhexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,5S)-4,5-dihydroxy-3-methoxyhexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
13089-77-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13089-77-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dideoxy-3-O-methyl-L-arabino-hexose
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dideoxy-3-O-methyl-L-arabino-hexose
Role
alias
Source
HERB_v2
Preferred
No
Name
C9TRD5E7IQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
C9TRD5E7IQ
Role
alias
Source
HERB_v2
Preferred
No
Name
L-arabino-Hexose, 2,6-dideoxy-3-O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-arabino-Hexose, 2,6-dideoxy-3-O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-oleandrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-oleandrose
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleandrose, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleandrose, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C9TRD5E7IQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C9TRD5E7IQ
Role
alias
Source
HERB_v2
Preferred
No
Name
aldehydo-L-oleandrose
Role
alias
Source
HERB_v2
Preferred
No
Name
aldehydo-L-oleandrose
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萝藦子;福寿草LUO MO ZI;FU SHOU CAOJapanese Metaplexis Seed;Amur Adonis(3S,4S,5S)-4,5-dihydroxy-3-methoxyhexanal13089-77-52,6-dideoxy-3-O-methyl-L-arabino-hexoseC9TRD5E7IQL-arabino-Hexose, 2,6-dideoxy-3-O-methyl-L-oleandroseOleandrose, L-UNII-C9TRD5E7IQaldehydo-L-oleandrose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037935
Tcmid
16024
Pub Chem
5461155
Tcmbank
TCMBANKIN013138TCMBANKIN050944
Etcm Ingredient
Oleandrose
Itcmdb Generated
ITX-INGREDIENT-31AD006EF3EFITX-INGREDIENT-CFB06748A7EC
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
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-/m0/s1
Mol Wt
162.185
Pmi X
55.4506
Energy
15.25
Sc 3 C
4
Sc 3 P
18
Smiles
CC(C(C(CC=O)OC)O)OO1[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])C([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
Alog P Mr
37.619
Chi 3 Ch
0
Dipole X
0.00148
Dipole Y
-0.33634
Dipole Z
0.11484
Iac Mean
1.40567
In Ch Ikey
GOYBREOSJSERKM-ACZMJKKPSA-N
Is Chiral
0
Tcm Name
萝藦子;福寿草
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
0.5834
Jurs Rncg
0.25557
Jurs Rncs
10.5156
Jurs Rpcg
0.31226
Jurs Rpcs
3.3939
Jurs Rpsa
0.41659
Jurs Sasa
309.666
Jurs Tasa
180.662
Jurs Tpsa
129.004
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.6912
Shadow Xz
26.6311
Shadow Yz
24.4894
Shadow Nu
1.986
Tcm Name2
LUO MO ZI;FU SHOU CAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6468.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.3554
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
-62.8258
Jurs Dpsa 3
57.3004
Jurs Fnsa 1
0.60144
Jurs Fnsa 2
-0.91225
Jurs Fnsa 3
-0.16185
Jurs Fpsa 1
0.39855
Jurs Fpsa 2
0.20062
Jurs Fpsa 3
0.02319
Jurs Pnsa 1
186.246
Jurs Pnsa 2
-282.492
Jurs Pnsa 3
-50.1191
Jurs Ppsa 1
123.42
Jurs Ppsa 3
7.18132
Jurs Wnsa 1
57.6739
Jurs Wnsa 2
-87.478
Jurs Wnsa 3
-15.5201
Jurs Wpsa 1
38.2189
Jurs Wpsa 3
2.2238
Num Pi Bonds
0
Tcm Name En
Japanese Metaplexis Seed;Amur Adonis
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
1.50491
Shadow Xyfrac
0.69291
Shadow Xzfrac
0.75216
Shadow Yzfrac
0.75407
Strain Energy
4.5
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
8.38547
Shadow Ylength
7.69152
Shadow Zlength
4.22229
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
L-oleandroseOleandrose, L-13089-77-5(3S,4S,5S)-4,5-dihydroxy-3-methoxyhexanalC9TRD5E7IQ2,6-dideoxy-3-O-methyl-L-arabino-hexoseL-arabino-Hexose, 2,6-dideoxy-3-O-methyl-aldehydo-L-oleandroseUNII-C9TRD5E7IQ
Minimized Energy
10.75
Molecular Weight
162.090
Molecular Volume
139.6
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)
0.268
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）
0.545