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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14131
- Core Entity Id
- 18876
- Source Entity Count
- 1
- Preferred Name
- Chaihunaphthone
- Name En
- Pubchem Id
- 323456
- Smiles Canonical
- COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
- Molecular Formula
- C22H18O7
- Molecular Weight
- 394.3790
- Inchikey
- GVORHOLLLQETHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3
- Isomeric Smiles
- COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.9317
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6210
- Polar Surface Area
- 72.4500
- Molecular Volume
- 299.0900
- Alogp
- 3.5840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chaihunaphthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chaihunaphthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chaihunaphthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chaihunaphthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho(2,3-c)furan-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho(2,3-c)furan-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6258-43-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6258-43-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
89YU6S2X17
Role
alias
Source
HERB_v2
Preferred
No
Name
89YU6S2X17
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20211616
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20211616
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-283809
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC283809
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89YU6S2X17
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-89YU6S2X17
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho(2,3-c)furan-1(3H)-one6258-43-189YU6S2X17DTXSID20211616NSC-283809NSC283809UNII-89YU6S2X17
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020186
Npass
NPC141116
Tcmid
3451
Pub Chem
323456
Tcmbank
TCMBANKIN047583
Etcm Ingredient
chaihunaphthone
Itcmdb Generated
ITX-INGREDIENT-EAA20C3608D9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88333
Jx
1.8403
Jy
1.94051
Bic
0.71788
Cic
0.97464
Phi
4.43504
Sic
0.79937
Log D
3.584
Sc 0
29
Sc 1
33
Sc 2
49
Alog P
3.584
Chi 0
20.1206
Chi 1
14.1557
Chi 2
12.6053
In Ch I
InChI=1S/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3
Mol Wt
394.3790000000002
Pmi X
407.63
Energy
144.16
Sc 3 C
12
Sc 3 P
74
Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
Zagreb
164
37 Flag
37
Chi 3 C
1.83558
Chi 3 P
11.8913
Chi V 0
16.1587
Chi V 1
9.01592
Chi V 2
6.66529
C Count
22
Kappa 1
20.8779
Kappa 2
8.50145
Kappa 3
3.45653
Mol Log P
3.931700000000003
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
102.883
Chi 3 Ch
0
Dipole X
2.49798
Dipole Y
-3.26754
Dipole Z
0.0006
Iac Mean
1.45208
In Ch Ikey
GVORHOLLLQETHK-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.168
Chi V 3 C
0.77272
Chi V 3 P
5.26601
Es Sum D O
12.357
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
68.248
Jurs Rasa
0.73374
Jurs Rncg
0.14283
Jurs Rncs
1.25491
Jurs Rpcg
0.22282
Jurs Rpcs
2.15272
Jurs Rpsa
0.26625
Jurs Sasa
560.243
Jurs Tasa
411.078
Jurs Tpsa
149.165
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
110.049
Shadow Xz
45.0424
Shadow Yz
34.6826
Shadow Nu
4.62522
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/chaihunaphthone.mol2
Reference
3498
Chi V 3 Ch
0
Dipole Mag
4.11299
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
0
Es Sum Ss O
33.135
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3831
Kappa 2 Am
6.99642
Kappa 3 Am
2.71496
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.324
Es Sum Aa Nh
0
Es Sum Aaa C
1.588
Es Sum Aas C
5.874
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.35
Es Sum S Ch3
4.699
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
74.971
Jurs Dpsa 3
69.7987
Jurs Fnsa 1
0.43309
Jurs Fnsa 2
-1.05059
Jurs Fnsa 3
-0.07966
Jurs Fpsa 1
0.5669
Jurs Fpsa 2
0.74645
Jurs Fpsa 3
0.04493
Jurs Pnsa 1
242.636
Jurs Pnsa 2
-588.58
Jurs Pnsa 3
-44.6238
Jurs Ppsa 1
317.607
Jurs Ppsa 3
25.1749
Jurs Wnsa 1
135.935
Jurs Wnsa 2
-329.748
Jurs Wnsa 3
-25.0001
Jurs Wpsa 1
177.937
Jurs Wpsa 3
14.1041
Num Pi Bonds
0
Admet Psa 2 D
70.881
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.368
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
7
Num H Donors
0
Admet Alog P98
3.584
Admet Ext Ppb
7.85506
Drug Likeness
0.621
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
9
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
3
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.6267
Shadow Xyfrac
0.56431
Shadow Xzfrac
0.83895
Shadow Yzfrac
0.82258
Strain Energy
83.57
Es Count Ss Ch2
2
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
394.105
Molecular Sasa
586.11
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7582
Shadow Ylength
12.3754
Shadow Zlength
3.40701
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
Molecular Savol
519.405
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.0381
Admet Solubility
-5.589
Canonical Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5
Herb Alias Names
6258-43-1NSC283809NSC 28380989YU6S2X17UNII-89YU6S2X17NSC-2838094-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho(2,3-c)furan-1(3H)-one4-(1,3-Benzodioxol-5-yl)-5,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-oneDTXSID20211616
Minimized Energy
60.59
Molecular Weight
394.110
Molecular Volume
299.09
Molecular Weight
394.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H18O7
Molecular Formula
C22H18O7
Molecular Formula
C22H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.719
Admet Ext Hepatotoxic
0.499397
Admet Unknown Alog P98
0
Molecular Surface Area
375.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
12.4855
Fda Maximum Daily Dose (Fdamdd)
0.651
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.1201
Admet Ext Ppb Applicability#Mdpvalue
0.027874
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
12.3314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.621