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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25509
- Core Entity Id
- 31548
- Source Entity Count
- 1
- Preferred Name
- Malabaricone b
- Name En
- Pubchem Id
- 163001
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
- Molecular Formula
- C21H26O4
- Molecular Weight
- 342.4350
- Inchikey
- KOAPDMKKECXPHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
- Cas Id
- 63335-24-0
- Ob Score
- 1.0380
- Mol Logp
- 4.9595
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4210
- Polar Surface Area
- 77.7600
- Molecular Volume
- 284.0000
- Alogp
- 5.7360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malabaricone B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MALABARICONE B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Malabaricone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malabaricone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malabaricone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malabaricone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
63335-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
63335-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
63335-24-0
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS133722
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80212720
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80212720
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malabaricon-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malabaricon-B
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 287967
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 287967
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 630196
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC287967
Role
alias
Source
TCMBank
Preferred
No
Name
NSC630196
Role
alias
Source
TCMBank
Preferred
No
Name
NSC630196
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-63335-24-0AIDS133722DTXSID80212720Malabaricon-BNSC 287967NSC 630196NSC287967NSC630196
Cross References
Trusted external identifiers retained for this final record.
Cas
63335-24-0
Herb
HBIN034304
Npass
NPC196976
Tcmsp
MOL009256
Sym Map
SMIT10416
Pub Chem
163001
Tcmbank
TCMBANKIN041971
Etcm Ingredient
Malabaricone B
Itcmdb Generated
ITX-INGREDIENT-957F6D2AE3F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05287
Jx
1.53215
Jy
1.56775
Bic
0.6052
Cic
1.59097
Phi
7.79463
Sic
0.6574
Log D
5.656
Sc 0
25
Sc 1
26
Sc 2
33
Type
Other ingredients
Alog P
5.736
Chi 0
18.0707
Chi 1
12.0754
Chi 2
10.2647
In Ch I
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
Mol Wt
342.4349999999999
Pmi X
83.6928
Cas Id
63335-24-0
Energy
32.34
Sc 3 C
6
Sc 3 P
39
Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
Zagreb
118
37 Flag
37
Chi 3 C
1.31101
Chi 3 P
7.94739
Chi V 0
14.4482
Chi V 1
8.89743
Chi V 2
6.3822
C Count
21
Kappa 1
21.3018
Kappa 2
11.6584
Kappa 3
7.63708
Mol Log P
4.959500000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.472
Chi 3 Ch
0
Dipole X
0.29681
Dipole Y
12.193
Dipole Z
-2e-05
Iac Mean
1.31065
In Ch Ikey
KOAPDMKKECXPHX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.0381.0383851.038385225
Suppress
0
Chi V 3 C
0.45615
Chi V 3 P
4.35494
Es Sum D O
12.064
Es Sum T N
0
E Adj Equ
311.939
E Adj Mag
398.93
Hba Count
1
Hbd Count
3
Iac Total
66.8436
Jurs Rasa
0.74474
Jurs Rncg
0.1757
Jurs Rncs
9.07417
Jurs Rpcg
0.33742
Jurs Rpcs
2.60793
Jurs Rpsa
0.25525
Jurs Sasa
610.343
Jurs Tasa
454.552
Jurs Tpsa
155.791
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
105.041
Shadow Xz
64.3871
Shadow Yz
19.824
Shadow Nu
6.54694
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/malabaricone B.mol2
Chi V 3 Ch
0
Dipole Mag
12.1966
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
28.591
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3165
Kappa 2 Am
10.088
Kappa 3 Am
6.42217
Num Hdonors
3
Num Chains
5
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
11.69
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.274
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.206
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
-508.419
Jurs Dpsa 3
75.9727
Jurs Fnsa 1
0.9165
Jurs Fnsa 2
-1.88265
Jurs Fnsa 3
-0.11848
Jurs Fpsa 1
0.08349
Jurs Fpsa 2
0.04148
Jurs Fpsa 3
0.00599
Jurs Pnsa 1
559.381
Jurs Pnsa 2
-1149.06
Jurs Pnsa 3
-72.3107
Jurs Ppsa 1
50.962
Jurs Ppsa 3
3.662
Jurs Wnsa 1
341.414
Jurs Wnsa 2
-701.32
Jurs Wnsa 3
-44.1343
Jurs Wpsa 1
31.1043
Jurs Wpsa 3
2.23507
Num Pi Bonds
0
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.585
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
4
Num H Donors
3
Admet Alog P98
5.736
Admet Ext Ppb
-0.698535
Drug Likeness
0.421
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
5.89647
Shadow Xyfrac
0.62711
Shadow Xzfrac
0.85019
Shadow Yzfrac
0.77485
Strain Energy
33.01
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
342.183
Molecular Sasa
598.788
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.2668
Shadow Ylength
7.52232
Shadow Zlength
3.4011
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
Molecular Savol
522.046
Molecule Weight
342.47
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.822757
Admet Solubility
-4.368
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
Herb Alias Names
63335-24-01-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-oneDTXSID80212720NSC630196NSC 2879671-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanoneMalabaricon-B1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-oneNSC 287967NSC 630196
Minimized Energy
-0.67
Molecular Weight
342.180
Molecular Volume
284
Molecular Weight
342.43
Num Macro Chains
0
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.724
Admet Ext Hepatotoxic
-5.55345
Admet Unknown Alog P98
0
Molecular Surface Area
363.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.25
Admet Ext Ppb Applicability#Md
10.9609
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0527
Admet Ext Ppb Applicability#Mdpvalue
0.507221
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
11.4384
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001402
Quantitative Estimate Of Drug Likeness（Qed）
0.421