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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27824
- Core Entity Id
- 34110
- Source Entity Count
- 1
- Preferred Name
- Nonacosanediol-6,10
- Name En
- Pubchem Id
- 5320188
- Smiles Canonical
- CCCCC[C@H](O)CCC[C@H](O)CCC
- Molecular Formula
- C29H60O2
- Molecular Weight
- 440.7970
- Inchikey
- CCWIJOSUZUGYSX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)27-23-26-28(30)24-21-6-4-2/h28-31H,3-27H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O
- Cas Id
- 71418-30-9
- Ob Score
- Mol Logp
- 9.5005
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.1310
- Polar Surface Area
- 40.4600
- Molecular Volume
- 217.1100
- Alogp
- 3.8280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonacosanediol-6,10
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nonacosanediol-6,10
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonacosanediol-6,10
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nonacosanediol-6,10
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonacosanediol-6,10
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蒲黄;辐射松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU HUANG;FU SHE SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longbract Cattail Pollen;Montery Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6,10-Nonacosanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,10-Nonacosanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
71418-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
71418-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415773
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415773
Role
alias
Source
HERB_v2
Preferred
No
Name
nonacosane-6,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
nonacosane-6,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蒲黄;辐射松PU HUANG;FU SHE SONGLongbract Cattail Pollen;Montery Pine6,10-Nonacosanediol71418-30-9DTXSID20415773nonacosane-6,10-diol
Cross References
Trusted external identifiers retained for this final record.
Cas
71418-30-9
Herb
HBIN037222HBIN011995
Npass
NPC72063
Tcmid
15654
Sym Map
SMIT16877
Tcm Id
7626
Pub Chem
5320188
Tcmbank
TCMBANKIN051109TCMBANKIN061109
Etcm Ingredient
Nonacosanediol-6,10
Itcmdb Generated
ITX-INGREDIENT-1036EFEF036DITX-INGREDIENT-7F764844C344
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52323
Jx
3.19895
Jy
3.27594
Bic
0.66272
Cic
1.38365
Phi
10.3826
Sic
0.64584
Log D
3.828
Sc 0
15
Sc 1
14
Sc 2
15
Type
Other ingredients
Alog P
3.828
Chi 0
11.5187
Chi 1
7.2019
Chi 2
5.4257
In Ch I
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)27-23-26-28(30)24-21-6-4-2/h28-31H,3-27H2,1-2H3
Mol Wt
440.7970000000003
Pmi X
19.2598
Cas Id
71418-30-9
Energy
-0.66
Sc 3 C
2
Sc 3 P
14
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
58
Chi 3 C
0.57735
Chi 3 P
3.47579
Chi V 0
10.4131
Chi V 1
6.5636
Chi V 2
4.523
Kappa 1
15
Kappa 2
10.5155
Kappa 3
10.2857
Mol Log P
9.500499999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
64.952
Chi 3 Ch
0
Dipole X
0.67506
Dipole Y
-0.47022
Dipole Z
0.56597
Iac Mean
1.13064
In Ch Ikey
CCWIJOSUZUGYSX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
蒲黄;辐射松
Admet Bbb
0.37
Chi V 3 C
0.25819
Chi V 3 P
2.83749
Es Sum D O
0
Es Sum T N
0
E Adj Equ
121.02
E Adj Mag
147.207
Hba Count
0
Hbd Count
2
Iac Total
48.6177
Jurs Rasa
0.83465
Jurs Rncg
0.3053
Jurs Rncs
11.5802
Jurs Rpcg
0.49995
Jurs Rpcs
5.31308
Jurs Rpsa
0.16534
Jurs Sasa
457.498
Jurs Tasa
381.853
Jurs Tpsa
75.6452
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
69.3164
Shadow Xz
58.1128
Shadow Yz
15.4953
Shadow Nu
4.71864
Tcm Name2
PU HUANG;FU SHE SONG
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/6326.mol2
Reference
2, 1521, 2779
Chi V 3 Ch
0
Dipole Mag
0.99857
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
19.131
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.92
Kappa 2 Am
10.4382
Kappa 3 Am
10.2074
Num Hdonors
2
Num Chains
3
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
4.26
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-414.99
Jurs Dpsa 3
49.1232
Jurs Fnsa 1
0.95354
Jurs Fnsa 2
-1.22738
Jurs Fnsa 3
-0.10486
Jurs Fpsa 1
0.04645
Jurs Fpsa 2
0.00502
Jurs Fpsa 3
0.00251
Jurs Pnsa 1
436.244
Jurs Pnsa 2
-561.522
Jurs Pnsa 3
-47.9729
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
1.1503
Jurs Wnsa 1
199.581
Jurs Wnsa 2
-256.895
Jurs Wnsa 3
-21.9475
Jurs Wpsa 1
9.7238
Jurs Wpsa 3
0.52626
Num Pi Bonds
0
Tcm Name En
Longbract Cattail Pollen;Montery Pine
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
9.077
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.303
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
3.828
Admet Ext Ppb
0.501473
Drug Likeness
0.131
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
4.66263
Shadow Xyfrac
0.66852
Shadow Xzfrac
0.80591
Shadow Yzfrac
0.70517
Strain Energy
0.98
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.209
Molecular Sasa
471.056
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4459
Shadow Ylength
5.62109
Shadow Zlength
3.90915
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O
Molecular Savol
398.214
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.10849
Admet Solubility
-2.191
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O
Herb Alias Names
6,10-Nonacosanediol71418-30-9nonacosane-6,10-diolDTXSID20415773
Minimized Energy
-1.64
Molecular Weight
216.210
Molecular Volume
217.11
Molecular Weight
216.36
Num Macro Chains
0
Molecular Formula
C13H28O2
Molecular Formula
C13H28O2
Molecular Formula
C29H60O2
Num Rotatable Bonds
26
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.755
Admet Ext Hepatotoxic
-6.31246
Admet Unknown Alog P98
0
Molecular Surface Area
274.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
8.90201
Fda Maximum Daily Dose (Fdamdd)
0.863
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9525
Admet Ext Ppb Applicability#Mdpvalue
0.997903
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
6.02944
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003265
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999979
Quantitative Estimate Of Drug Likeness（Qed）
0.550