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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25510
- Core Entity Id
- 31549
- Source Entity Count
- 1
- Preferred Name
- Malabaricone c
- Name En
- Pubchem Id
- 100313
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
- Molecular Formula
- C21H26O5
- Molecular Weight
- 358.4340
- Inchikey
- HCOZRFYGIFMIEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
- Cas Id
- 63335-25-1
- Ob Score
- 1.2550
- Mol Logp
- 4.6651
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2810
- Polar Surface Area
- 97.9900
- Molecular Volume
- 293.2600
- Alogp
- 5.4940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malabaricone C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MALABARICONE C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Malabaricone C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malabaricone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malabaricone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malabaricone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
63335-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
63335-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
63335-25-1
Role
alias
Source
TCMBank
Preferred
No
Name
C9K53R3PRN
Role
alias
Source
HERB_v2
Preferred
No
Name
C9K53R3PRN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69015
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69015
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40212721
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40212721
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000379
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 287968
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-287968
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC287968
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-63335-25-1C9K53R3PRNCHEBI:69015DTXSID40212721MEGxp0_000379NSC 287968NSC-287968NSC287968
Cross References
Trusted external identifiers retained for this final record.
Cas
63335-25-1
Herb
HBIN034305
Npass
NPC244441
Tcmsp
MOL009257
Sym Map
SMIT10417
Pub Chem
100313
Tcmbank
TCMBANKIN044236
Etcm Ingredient
Malabaricone C
Itcmdb Generated
ITX-INGREDIENT-14606EE642A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.1039
Jx
1.54693
Jy
1.5892
Bic
0.6101
Cic
1.59652
Phi
7.93774
Sic
0.66034
Log D
5.413
Sc 0
26
Sc 1
27
Sc 2
35
Type
Other ingredients
Alog P
5.494
Chi 0
18.9409
Chi 1
12.4861
Chi 2
10.7724
In Ch I
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
Mol Wt
358.4339999999999
Pmi X
88.2499
Cas Id
63335-25-1
Energy
32.79
Sc 3 C
7
Sc 3 P
42
Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
Zagreb
124
37 Flag
37
Chi 3 C
1.49374
Chi 3 P
8.51874
Chi V 0
14.818
Chi V 1
9.0377
Chi V 2
6.53882
C Count
21
Kappa 1
22.2908
Kappa 2
11.7551
Kappa 3
7.5102
Mol Log P
4.665100000000005
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.166
Chi 3 Ch
0
Dipole X
-0.42404
Dipole Y
8.9798
Dipole Z
1e-05
Iac Mean
1.35313
In Ch Ikey
HCOZRFYGIFMIEX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.2551.2553106111.255311
Suppress
0
Chi V 3 C
0.51071
Chi V 3 P
4.45842
Es Sum D O
12.071
Es Sum T N
0
E Adj Equ
332.611
E Adj Mag
429.05
Hba Count
1
Hbd Count
4
Iac Total
70.3631
Jurs Rasa
0.68084
Jurs Rncg
0.15374
Jurs Rncs
5.83146
Jurs Rpcg
0.26682
Jurs Rpcs
2.06225
Jurs Rpsa
0.31915
Jurs Sasa
625.773
Jurs Tasa
426.052
Jurs Tpsa
199.72
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
108.308
Shadow Xz
64.479
Shadow Yz
19.8963
Shadow Nu
6.54941
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/malabaricone C.mol2
Chi V 3 Ch
0
Dipole Mag
8.9898
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
38.083
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.2642
Kappa 2 Am
10.1845
Kappa 3 Am
6.3244
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.219
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.506
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.229
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-509.357
Jurs Dpsa 3
90.3609
Jurs Fnsa 1
0.90698
Jurs Fnsa 2
-2.12412
Jurs Fnsa 3
-0.13702
Jurs Fpsa 1
0.09301
Jurs Fpsa 2
0.05844
Jurs Fpsa 3
0.00738
Jurs Pnsa 1
567.565
Jurs Pnsa 2
-1329.21
Jurs Pnsa 3
-85.7391
Jurs Ppsa 1
58.2078
Jurs Ppsa 3
4.62177
Jurs Wnsa 1
355.167
Jurs Wnsa 2
-831.784
Jurs Wnsa 3
-53.6532
Jurs Wpsa 1
36.4248
Jurs Wpsa 3
2.89218
Num Pi Bonds
0
Admet Psa 2 D
100.562
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.014
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
5.494
Admet Ext Ppb
-1.74778
Drug Likeness
0.281
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
6.16614
Shadow Xyfrac
0.64403
Shadow Xzfrac
0.85119
Shadow Yzfrac
0.77485
Strain Energy
33.6
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
358.178
Molecular Sasa
608.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.2739
Shadow Ylength
7.55018
Shadow Zlength
3.4009
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
Molecular Savol
531.178
Molecule Weight
358.47
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.009971
Admet Solubility
-4.11
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O
Herb Alias Names
63335-25-11-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-oneCHEBI:69015C9K53R3PRNDTXSID40212721NSC 287968NSC-2879681-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone
Minimized Energy
-0.81
Molecular Weight
358.180
Molecular Volume
293.26
Molecular Weight
358.43
Num Macro Chains
0
Molecular Formula
C21H26O5
Molecular Formula
C21H26O5
Molecular Formula
C21H26O5
Num Rotatable Bonds
10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.085
Admet Ext Hepatotoxic
-2.48214
Admet Unknown Alog P98
0
Molecular Surface Area
374.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.304
Admet Ext Ppb Applicability#Md
11.2598
Fda Maximum Daily Dose (Fdamdd)
0.071
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3649
Admet Ext Ppb Applicability#Mdpvalue
0.355248
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
11.5626
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000891
Quantitative Estimate Of Drug Likeness（Qed）
0.281