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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14817
- Core Entity Id
- 19633
- Source Entity Count
- 1
- Preferred Name
- Clausenin
- Name En
- Pubchem Id
- 5315948
- Smiles Canonical
- CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C
- Molecular Formula
- C14H12O5
- Molecular Weight
- 260.2450
- Inchikey
- XFSINVCSJTYZGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3
- Isomeric Smiles
- CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2424
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7350
- Polar Surface Area
- 72.8300
- Molecular Volume
- 196.5300
- Alogp
- 1.8970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clausenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clausenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clausenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17276-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
17276-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740326
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740326
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415694
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-155356
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC155356
Role
alias
Source
HERB_v2
Preferred
No
Name
山黄皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HUANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hollowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17276-27-65-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dioneAKOS040740326DTXSID40415694NSC-155356NSC155356山黄皮SHAN HUANG PIHollowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021042
Npass
NPC304935
Tcmid
3792
Pub Chem
5315948
Tcmbank
TCMBANKIN025115TCMBANKIN052444
Etcm Ingredient
Clausenin
Itcmdb Generated
ITX-INGREDIENT-13D8ED16346AITX-INGREDIENT-9F1F70C212D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43162
Jx
2.14004
Jy
2.2537
Bic
0.7217
Cic
0.8163
Phi
2.46773
Sic
0.80783
Log D
1.897
Sc 0
19
Sc 1
21
Sc 2
33
Alog P
1.897
Chi 0
13.7841
Chi 1
8.87181
Chi 2
9.32415
In Ch I
InChI=1S/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3
Mol Wt
260.245
Pmi X
90.1725
Energy
27.53
Sc 3 C
11
Sc 3 P
43
Smiles
CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C
Zagreb
108
Chi 3 C
2.50446
Chi 3 P
7.08211
Chi V 0
10.5194
Chi V 1
5.89349
Chi V 2
5.22625
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2.49215
Mol Log P
2.2424
Sc 3 Ch
0
Alog P Mr
67.379
Chi 3 Ch
0
Dipole X
-1.52304
Dipole Y
0.58591
Dipole Z
0.14833
Iac Mean
1.47251
In Ch Ikey
XFSINVCSJTYZGH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
-0.727
Chi V 3 C
1.27505
Chi V 3 P
3.11396
Es Sum D O
23.298
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
4
Hbd Count
1
Iac Total
45.6479
Jurs Rasa
0.60537
Jurs Rncg
0.21902
Jurs Rncs
7.41571
Jurs Rpcg
0.29329
Jurs Rpcs
2.69183
Jurs Rpsa
0.39462
Jurs Sasa
409.346
Jurs Tasa
247.806
Jurs Tpsa
161.54
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
66.5462
Shadow Xz
43.0267
Shadow Yz
27.8248
Shadow Nu
2.28862
Tcm Name2
SHAN HUANG PI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1495.mol2
Reference
1521;6
Chi V 3 Ch
0
Dipole Mag
1.63858
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
10.163
Es Sum Ss O
10.68
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.226
Kappa 2 Am
3.83503
Kappa 3 Am
1.91848
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.476
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.738
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.635
Es Sum Dss C
-0.704
Es Sum S Ch3
3.575
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.226
Jurs Dpsa 3
57.2513
Jurs Fnsa 1
0.69082
Jurs Fnsa 2
-1.13337
Jurs Fnsa 3
-0.12285
Jurs Fpsa 1
0.30917
Jurs Fpsa 2
0.30618
Jurs Fpsa 3
0.01701
Jurs Pnsa 1
282.786
Jurs Pnsa 2
-463.938
Jurs Pnsa 3
-50.2871
Jurs Ppsa 1
126.56
Jurs Ppsa 3
6.96415
Jurs Wnsa 1
115.757
Jurs Wnsa 2
-189.911
Jurs Wnsa 3
-20.5848
Jurs Wpsa 1
51.8067
Jurs Wpsa 3
2.85074
Num Pi Bonds
0
Tcm Name En
Hollowed Wampee
Admet Psa 2 D
73.277
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.19
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.64
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.897
Admet Ext Ppb
-1.51295
Drug Likeness
0.735
Es Count Aa Ch
1
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
2
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.83529
Shadow Xyfrac
0.66992
Shadow Xzfrac
0.61551
Shadow Yzfrac
0.64107
Strain Energy
23.3
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
260.068
Molecular Sasa
412.651
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6484
Shadow Ylength
7.85348
Shadow Zlength
5.52666
Admet Bbb Level
3
Isomeric Smiles
CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C
Molecular Savol
367.185
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.64028
Admet Solubility
-3.324
Canonical Smiles
CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C
Herb Alias Names
17276-27-65-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dioneDTXSID40415694NSC155356AKOS040740326NSC-155356
Minimized Energy
4.23
Molecular Weight
260.070
Molecular Volume
196.53
Molecular Weight
260.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O5
Molecular Formula
C14H12O5
Molecular Formula
C14H12O5
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.329
Admet Ext Hepatotoxic
0.795507
Admet Unknown Alog P98
0
Molecular Surface Area
250.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.285
Admet Ext Ppb Applicability#Md
11.5251
Fda Maximum Daily Dose (Fdamdd)
0.115
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.206
Admet Ext Ppb Applicability#Mdpvalue
0.238167
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
12.2709
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000186
Admet Ext Hepatotoxic Applicability#Mdpvalue
5.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.735