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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23138
- Core Entity Id
- 28907
- Source Entity Count
- 1
- Preferred Name
- Jacareubin
- Name En
- Pubchem Id
- 5281644
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
- Molecular Formula
- C18H14O6
- Molecular Weight
- 326.3040
- Inchikey
- UCLUVPCGXYTYEK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2472
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4330
- Polar Surface Area
- 96.2200
- Molecular Volume
- 239.7500
- Alogp
- 3.0250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jacareubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jacareubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jacareubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
jacareubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3811-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3811-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C10074
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6079
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6079
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80191521
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80191521
Role
alias
Source
itcmdb_public
Preferred
No
Name
海棠果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI TANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kalofilum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-3811-29-85,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-oneC10074CHEBI:6079DTXSID80191521海棠果HAI TANG GUOKalofilum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031408
Npass
NPC200246
Tcmid
11805
Pub Chem
5281644
Tcmbank
TCMBANKIN013188TCMBANKIN052220
Etcm Ingredient
Jacareubin
Itcmdb Generated
ITX-INGREDIENT-6611A9D80FD4ITX-INGREDIENT-26E88164F465
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68456
Jx
1.87662
Jy
1.96803
Bic
0.71833
Cic
0.9004
Phi
3.05475
Sic
0.80361
Log D
2.932
Sc 0
24
Sc 1
27
Sc 2
43
Alog P
3.025
Chi 0
17.2233
Chi 1
11.2825
Chi 2
11.5995
In Ch I
InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
Mol Wt
326.304
Pmi X
122.853
Energy
40.02
Sc 3 C
14
Sc 3 P
60
Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
Zagreb
140
Chi 3 C
2.87285
Chi 3 P
9.9426
Chi V 0
12.9531
Chi V 1
7.34015
Chi V 2
6.29013
Kappa 1
17.4156
Kappa 2
6.02055
Kappa 3
2.82333
Mol Log P
3.247200000000002
Sc 3 Ch
0
Alog P Mr
86.29
Chi 3 Ch
0
Dipole X
0.1307
Dipole Y
2.04688
Dipole Z
0.06497
Iac Mean
1.46183
In Ch Ikey
UCLUVPCGXYTYEK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
海棠果
Admet Bbb
-0.763
Chi V 3 C
1.3316
Chi V 3 P
4.08424
Es Sum D O
12.707
Es Sum T N
0
E Adj Equ
381.629
E Adj Mag
552.659
Hba Count
3
Hbd Count
3
Iac Total
55.5498
Jurs Rasa
0.62047
Jurs Rncg
0.16014
Jurs Rncs
5.38797
Jurs Rpcg
0.18058
Jurs Rpcs
1.35211
Jurs Rpsa
0.37952
Jurs Sasa
483.853
Jurs Tasa
300.217
Jurs Tpsa
183.636
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
82.7058
Shadow Xz
50.0557
Shadow Yz
29.5938
Shadow Nu
2.53823
Tcm Name2
HAI TANG GUO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4577.mol2
Reference
658, 5505
Chi V 3 Ch
0
Dipole Mag
2.05207
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
30.072
Es Sum Ss O
11.372
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1937
Kappa 2 Am
4.82529
Kappa 3 Am
2.16673
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.033
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.4
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.485
Es Sum Dss C
-0.5
Es Sum S Ch3
3.71
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.361
Jurs Dpsa 3
74.9966
Jurs Fnsa 1
0.80831
Jurs Fnsa 2
-1.81359
Jurs Fnsa 3
-0.14059
Jurs Fpsa 1
0.19168
Jurs Fpsa 2
0.21293
Jurs Fpsa 3
0.01441
Jurs Pnsa 1
391.107
Jurs Pnsa 2
-877.509
Jurs Pnsa 3
-68.0236
Jurs Ppsa 1
92.7461
Jurs Ppsa 3
6.97297
Jurs Wnsa 1
189.238
Jurs Wnsa 2
-424.585
Jurs Wnsa 3
-32.9134
Jurs Wpsa 1
44.8754
Jurs Wpsa 3
3.37389
Num Pi Bonds
0
Tcm Name En
Kalofilum
Admet Psa 2 D
97.607
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.565
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
3.025
Admet Ext Ppb
2.60239
Drug Likeness
0.433
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
3.53425
Shadow Xyfrac
0.6555
Shadow Xzfrac
0.57333
Shadow Yzfrac
0.59534
Strain Energy
34.25
Es Count Ss Ch2
0
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
326.079
Molecular Sasa
480.386
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8864
Shadow Ylength
8.47562
Shadow Zlength
5.86486
Admet Bbb Level
3
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
Molecular Savol
429.106
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.56437
Admet Solubility
-4.303
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
Herb Alias Names
3811-29-82H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-oneCHEBI:6079DTXSID80191521C100742H,6H-Pyrano[3,2-b]xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
Minimized Energy
5.77
Molecular Weight
326.080
Molecular Volume
239.75
Molecular Weight
326.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H14O6
Molecular Formula
C18H14O6
Molecular Formula
C18H14O6
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.792
Admet Ext Hepatotoxic
0.341351
Admet Unknown Alog P98
0
Molecular Surface Area
302.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.337
Admet Ext Ppb Applicability#Md
12.2545
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1471
Admet Ext Ppb Applicability#Mdpvalue
0.051674
Molecular Fractional Polar Surface Area
0.318
Admet Ext Hepatotoxic Applicability#Md
9.27602
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00214
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.324211
Quantitative Estimate Of Drug Likeness（Qed）
0.433