ITCMDBv1
IngredientID 7412

Nonacosanediol-6,8

C29H60O2

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7412
Core Entity Id
11420
Source Entity Count
1
Preferred Name
Nonacosanediol-6,8
Name En
Pubchem Id
10478459
Smiles Canonical
CCCCC[C@H](O)C[C@H](O)CCC
Molecular Formula
C29H60O2
Molecular Weight
440.7970
Inchikey
DAGYDJHSDMRWJX-UHFFFAOYSA-N
Inchi
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
Cas Id
96850-33-8
Ob Score
13.8299
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
188.6400
Alogp
2.7920

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
6,8-Nonacosanediol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6,8-Nonacosanediol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,8-nonacosanediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,8-nonacosanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,8-nonacosanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonacosanediol-6,8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonacosanediol-6,8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonacosanediol-6,8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nonacosanediol-6,8
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonacosanediol-6,8
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红花; 蒲黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA; PU HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower; Longbract Cattail Pol len
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6,8-dihydroxynonacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-dihydroxynonacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
96850-33-8
Role
alias
Source
HERB_v2
Preferred
No
Name
96850-33-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7244
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7244
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184752
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184752
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL336634
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL336634
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00914279
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00914279
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonacosane-6,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonacosane-6,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26624758
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26624758
Role
alias
Source
itcmdb_public
Preferred
No
Name
erythro-6,8-Nonacosanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
erythro-6,8-Nonacosanediol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6,8-Nonacosanediol红花; 蒲黄HONG HUA; PU HUANGSafflower; Longbract Cattail Pol len6,8-dihydroxynonacosane96850-33-8CCRIS 7244CHEBI:184752CHEMBL336634DTXSID00914279Nonacosane-6,8-diolSCHEMBL26624758erythro-6,8-Nonacosanediol

Cross References

Trusted external identifiers retained for this final record.

Cas
96850-33-8
Herb
HBIN012135HBIN037224
Tcmid
15653
Tcmsp
MOL005371MOL006113
Sym Map
SMIT07144SMIT07783SMIT16876
Tcm Id
7598
Pub Chem
10478459130335
Tcmbank
TCMBANKIN052265
Etcm Ingredient
6,8-nonacosanediolNonacosanediol-6,8
Itcmdb Generated
ITX-INGREDIENT-05E03E63B205ITX-INGREDIENT-1A55FD24AD72ITX-INGREDIENT-E847E8CA4F37

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.77736
Jx
3.24861
Jy
3.34328
Bic
0.77472
Cic
0.92307
Phi
8.46283
Sic
0.75054
Log D
2.792
Sc 0
13
Sc 1
12
Sc 2
13
Type
Other ingredients
Alog P
2.792
Chi 0
10.1044
Chi 1
6.2019
Chi 2
4.7305
In Ch I
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3/t28-,29+/m1/s1
Mol Wt
440.7970000000003
Pmi X
18.127
Cas Id
96850-33-8
Energy
-0.26
Sc 3 C
2
Sc 3 P
12
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])(C([H])([H])C([H])([H])C([H])([H])[H])O[H]
Zagreb
50
Chi 3 C
0.57735
Chi 3 P
2.88668
Chi V 0
8.99887
Chi V 1
5.5636
Chi V 2
3.8278
Kappa 1
13
Kappa 2
8.59171
Kappa 3
8.33333
Mol Log P
9.500499999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.707
Chi 3 Ch
0
Dipole X
0.64666
Dipole Y
-0.56951
Dipole Z
0.61122
Iac Mean
1.15288
In Ch Ikey
DAGYDJHSDMRWJX-UHFFFAOYSA-NDAGYDJHSDMRWJX-WDYNHAJCSA-N
Is Chiral
0
Ob Score
13.8299305813.8317.7905756217.791
Suppress
01
Tcm Name
红花; 蒲黄
Admet Bbb
0.05
Chi V 3 C
0.25819
Chi V 3 P
2.30695
Es Sum D O
0
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
0
Hbd Count
2
Iac Total
42.6569
Jurs Rasa
0.8453
Jurs Rncg
0.33144
Jurs Rncs
10.0856
Jurs Rpcg
0.49995
Jurs Rpcs
5.43386
Jurs Rpsa
0.15469
Jurs Sasa
401.731
Jurs Tasa
339.586
Jurs Tpsa
62.1448
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
59.6389
Shadow Xz
49.8883
Shadow Yz
15.5855
Shadow Nu
4.06103
Tcm Name2
HONG HUA; PU HUANG
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6325.mol2
Reference
2, 1521, 2779
Chi V 3 Ch
0
Dipole Mag
1.05646
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
18.928
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.92
Kappa 2 Am
8.51523
Kappa 3 Am
8.25557
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
4.199
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.739
Jurs Dpsa 3
41.7459
Jurs Fnsa 1
0.94649
Jurs Fnsa 2
-1.12196
Jurs Fnsa 3
-0.10089
Jurs Fpsa 1
0.0535
Jurs Fpsa 2
0.00605
Jurs Fpsa 3
0.00302
Jurs Pnsa 1
380.235
Jurs Pnsa 2
-450.722
Jurs Pnsa 3
-40.53
Jurs Ppsa 1
21.4958
Jurs Ppsa 3
1.2159
Jurs Wnsa 1
152.752
Jurs Wnsa 2
-181.069
Jurs Wnsa 3
-16.2822
Jurs Wpsa 1
8.63553
Jurs Wpsa 3
0.48846
Num Pi Bonds
0
Tcm Name En
Safflower; Longbract Cattail Pol len
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
6.64
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.603
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
2.792
Admet Ext Ppb
0.338989
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
24
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.92362
Shadow Xyfrac
0.6612
Shadow Xzfrac
0.7975
Shadow Yzfrac
0.70172
Strain Energy
0.99
Es Count Ss Ch2
7
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
188.178
Molecular Sasa
421.497
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9387
Shadow Ylength
5.659
Shadow Zlength
3.92478
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)OCCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)O)O
Molecular Savol
357.19
Molecule Weight
188.35440.89
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.44929
Admet Solubility
-1.395
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
Herb Alias Names
Nonacosane-6,8-diolerythro-6,8-Nonacosanediol96850-33-86,8-dihydroxynonacosaneCCRIS 7244CHEMBL336634SCHEMBL26624758DTXSID00914279CHEBI:184752
Minimized Energy
-1.25
Molecular Weight
188.180440.460
Molecular Volume
188.64
Molecular Weight
188.307
Num Macro Chains
0
Molecular Formula
C11H24O2C29H60O2
Molecular Formula
C11H24O2
Molecular Formula
C29H60O2
Num Rotatable Bonds
26
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7144.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.815
Admet Ext Hepatotoxic
-6.93721
Admet Unknown Alog P98
0
Molecular Surface Area
239.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
8.60644
Fda Maximum Daily Dose (Fdamdd)
0.5010.934
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9562
Admet Ext Ppb Applicability#Mdpvalue
0.999513
Molecular Fractional Polar Surface Area
0.168
Admet Ext Hepatotoxic Applicability#Md
5.73891
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999997
Quantitative Estimate Of Drug Likeness（Qed）
0.1310.574