Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7576
- Core Entity Id
- 11604
- Source Entity Count
- 1
- Preferred Name
- 6-deoxyisojacareubin
- Name En
- Pubchem Id
- 5464641
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
- Molecular Formula
- C18H14O5
- Molecular Weight
- 310.3050
- Inchikey
- XWRLBJDPJRDNKF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5416
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6210
- Polar Surface Area
- 75.9900
- Molecular Volume
- 229.8000
- Alogp
- 3.2670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-deoxyisojacareubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-deoxyisojacareubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-deoxyisojacareubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-deoxyisojacareubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26486-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
26486-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761198
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761198
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3327040
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3327040
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49925
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49925
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8475
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8475
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0005981
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0005981
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26486-92-06,11-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-oneAKOS040761198CHEMBL3327040DA-49925HY-N8475starbld0005981
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012318
Npass
NPC5322
Tcmid
5181
Pub Chem
5464641
Tcmbank
TCMBANKIN037684
Etcm Ingredient
6-deoxyisojacareubin
Itcmdb Generated
ITX-INGREDIENT-9EA8B989898A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
1.91578
Jy
2.00209
Bic
0.73532
Cic
0.7826
Phi
2.85536
Sic
0.82699
Log D
2.538
Sc 0
23
Sc 1
26
Sc 2
41
Alog P
3.267
Chi 0
16.353
Chi 1
10.8718
Chi 2
11.1159
In Ch I
InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
Mol Wt
310.305
Pmi X
157.695
Energy
38.71
Sc 3 C
13
Sc 3 P
57
Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
Zagreb
134
37 Flag
37
Chi 3 C
2.69307
Chi 3 P
9.25522
Chi V 0
12.5833
Chi V 1
7.19988
Chi V 2
6.13548
C Count
18
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.70852
Mol Log P
3.541600000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
84.596
Chi 3 Ch
0
Dipole X
1.04159
Dipole Y
-0.41247
Dipole Z
0.01696
Iac Mean
1.42644
In Ch Ikey
XWRLBJDPJRDNKF-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.359
Chi V 3 C
1.27645
Chi V 3 P
3.95554
Es Sum D O
12.678
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
2
Iac Total
52.7785
Jurs Rasa
0.69791
Jurs Rncg
0.1846
Jurs Rncs
7.08107
Jurs Rpcg
0.2061
Jurs Rpcs
1.64275
Jurs Rpsa
0.30208
Jurs Sasa
464.773
Jurs Tasa
324.37
Jurs Tpsa
140.403
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
79.6904
Shadow Xz
47.5542
Shadow Yz
33.7809
Shadow Nu
2.30744
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/05182.mol2
Reference
4426
Chi V 3 Ch
0
Dipole Mag
1.12041
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
20.247
Es Sum Ss O
11.582
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2929
Kappa 2 Am
4.5948
Kappa 3 Am
2.06008
Num Hdonors
2
Num Chains
5
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
5.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.258
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.649
Es Sum Dss C
-0.393
Es Sum S Ch3
3.769
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-351.255
Jurs Dpsa 3
60.8535
Jurs Fnsa 1
0.87787
Jurs Fnsa 2
-1.71172
Jurs Fnsa 3
-0.11808
Jurs Fpsa 1
0.12212
Jurs Fpsa 2
0.11886
Jurs Fpsa 3
0.01285
Jurs Pnsa 1
408.014
Jurs Pnsa 2
-795.56
Jurs Pnsa 3
-54.8779
Jurs Ppsa 1
56.7587
Jurs Ppsa 3
5.97561
Jurs Wnsa 1
189.634
Jurs Wnsa 2
-369.755
Jurs Wnsa 3
-25.5057
Jurs Wpsa 1
26.3799
Jurs Wpsa 3
2.7773
Num Pi Bonds
0
Admet Psa 2 D
76.791
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
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
-0.522
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.267
Admet Ext Ppb
2.08632
Drug Likeness
0.621
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
3.32666
Shadow Xyfrac
0.59705
Shadow Xzfrac
0.60049
Shadow Yzfrac
0.58399
Strain Energy
33.06
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
310.084
Molecular Sasa
470.751
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5178
Shadow Ylength
9.87375
Shadow Zlength
5.85836
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
Molecular Savol
419.974
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.51319
Admet Solubility
-4.543
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
Herb Alias Names
26486-92-06,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one6,11-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one6,11-dihydroxy-3,3-dimethylpyrano(2,3-c)xanthen-7-onestarbld0005981CHEMBL3327040HY-N8475AKOS040761198DA-49925
Minimized Energy
5.65
Molecular Weight
310.080
Molecular Volume
229.8
Molecular Weight
310.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H14O5
Molecular Formula
C18H14O5
Molecular Formula
C18H14O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.359
Admet Ext Hepatotoxic
1.06205
Admet Unknown Alog P98
0
Molecular Surface Area
291.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
12.1633
Fda Maximum Daily Dose (Fdamdd)
0.766
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5051
Admet Ext Ppb Applicability#Mdpvalue
0.064772
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
10.0321
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0083
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083961
Quantitative Estimate Of Drug Likeness（Qed）
0.621