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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17164
- Core Entity Id
- 22248
- Source Entity Count
- 1
- Preferred Name
- Dihydroisotanshinone ii
- Name En
- Pubchem Id
- 44425164
- Smiles Canonical
- CC1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C
- Molecular Formula
- C18H14O3
- Molecular Weight
- 278.3070
- Inchikey
- KWKITVVBQQLHBB-SNVBAGLBSA-N
- Inchi
- InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1
- Isomeric Smiles
- C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2910
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6940
- Polar Surface Area
- 43.3700
- Molecular Volume
- 215.7400
- Alogp
- 3.1840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroisotanshinone II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroisotanshinone ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroisotanshinone ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroisotanshinone II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
叫指数为草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO ZHI SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sticky Clary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3,8-dimethyl-2,3-dihydrophenanthro[4,3-b]furan-4,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3,8-dimethyl-2,3-dihydrophenanthro[4,3-b]furan-4,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
260397-58-8
Role
alias
Source
HERB_v2
Preferred
No
Name
260397-58-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962148
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962148
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50476407
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50476407
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL227128
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL227128
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9670
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9670
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
叫指数为草JIAO ZHI SHU WEI CAOSticky Clary(3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione(S)-3,8-dimethyl-2,3-dihydrophenanthro[4,3-b]furan-4,5-dione260397-58-8AKOS032962148BDBM50476407CHEMBL227128FS-9670
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023912
Npass
NPC316790
Tcmid
5653
Pub Chem
4442516475024890
Tcmbank
TCMBANKIN040860
Etcm Ingredient
dihydroisotanshinone II
Itcmdb Generated
ITX-INGREDIENT-757B2D6BF377
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
2.12453
Jy
2.17724
Bic
0.77973
Cic
0.47619
Phi
2.44761
Sic
0.89158
Log D
3.184
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
3.184
Chi 0
14.7233
Chi 1
10.0922
Chi 2
9.56852
In Ch I
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1
Mol Wt
278.307
Pmi X
128.515
Energy
46.61
Sc 3 C
10
Sc 3 P
56
Zagreb
122
37 Flag
37
Chi 3 C
1.62285
Chi 3 P
9.01287
Chi V 0
11.8959
Chi V 1
7.08002
Chi V 2
5.77125
C Count
18
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
3.291020000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
81.127
Chi 3 Ch
0
Dipole X
-2.41577
Dipole Y
-4.18137
Dipole Z
0.08773
Iac Mean
1.32595
In Ch Ikey
KWKITVVBQQLHBB-SNVBAGLBSA-N
Is Chiral
0
Tcm Name
叫指数为草
Admet Bbb
0.141
Chi V 3 C
0.85272
Chi V 3 P
4.4171
Es Sum D O
24.689
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
46.4084
Jurs Rasa
0.76939
Jurs Rncg
0.25482
Jurs Rncs
2.7303
Jurs Rpcg
0.32029
Jurs Rpcs
2.39817
Jurs Rpsa
0.2306
Jurs Sasa
434.777
Jurs Tasa
334.514
Jurs Tpsa
100.263
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.4602
Shadow Xz
39.464
Shadow Yz
27.2627
Shadow Nu
3.14395
Tcm Name2
JIAO ZHI SHU WEI CAO
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/05654.mol2
Reference
2384
Chi V 3 Ch
0
Dipole Mag
4.82985
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
5.768
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4784
Kappa 2 Am
4.11912
Kappa 3 Am
1.52183
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.662
Es Sum Aa Nh
0
Es Sum Aaa C
2.072
Es Sum Aas C
2.401
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.332
Es Sum S Ch3
3.965
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-257.497
Jurs Dpsa 3
45.0794
Jurs Fnsa 1
0.79612
Jurs Fnsa 2
-1.07584
Jurs Fnsa 3
-0.08739
Jurs Fpsa 1
0.20387
Jurs Fpsa 2
0.14863
Jurs Fpsa 3
0.0163
Jurs Pnsa 1
346.137
Jurs Pnsa 2
-467.747
Jurs Pnsa 3
-37.9917
Jurs Ppsa 1
88.6401
Jurs Ppsa 3
7.08771
Jurs Wnsa 1
150.492
Jurs Wnsa 2
-203.366
Jurs Wnsa 3
-16.5179
Jurs Wpsa 1
38.5387
Jurs Wpsa 3
3.08157
Num Pi Bonds
0
Tcm Name En
Sticky Clary
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.463
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.024
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.184
Admet Ext Ppb
5.88649
Drug Likeness
0.694
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.87705
Shadow Xyfrac
0.66521
Shadow Xzfrac
0.74432
Shadow Yzfrac
0.7267
Strain Energy
32.79
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
278.094
Molecular Sasa
444.107
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9109
Shadow Ylength
9.1354
Shadow Zlength
4.10659
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C
Molecular Savol
393.912
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.15455
Admet Solubility
-5.303
Canonical Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C
Herb Alias Names
260397-58-8(3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione(S)-3,8-dimethyl-2,3-dihydrophenanthro[4,3-b]furan-4,5-dione(3S)-3,8-dimethyl-2,3-dihydronaphtho(2,1-g)(1)benzofuran-4,5-dioneCHEMBL227128BDBM50476407AKOS032962148FS-9670
Minimized Energy
13.82
Molecular Weight
278.090
Molecular Volume
215.74
Molecular Weight
278.302
Num Macro Chains
0
Molecular Formula
C18H14O3
Molecular Formula
C18H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.534
Admet Ext Hepatotoxic
-0.995923
Admet Unknown Alog P98
0
Molecular Surface Area
265.59
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.171
Admet Ext Ppb Applicability#Md
12.8273
Fda Maximum Daily Dose (Fdamdd)
0.874
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9133
Admet Ext Ppb Applicability#Mdpvalue
0.009948
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
11.8311
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000319
Quantitative Estimate Of Drug Likeness（Qed）
0.694