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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 14Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23038
- Core Entity Id
- 28796
- Source Entity Count
- 1
- Preferred Name
- Isotanshinone ii
- Name En
- Pubchem Id
- 44425166
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1ccc3c(C)cccc3c1-2
- Molecular Formula
- C18H12O3
- Molecular Weight
- 276.2910
- Inchikey
- ONUSCCKLNWURMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O3/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/h3-8H,1-2H3
- Isomeric Smiles
- CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O
- Cas Id
- 20958-15-0
- Ob Score
- 49.9160
- Mol Logp
- 4.0956
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5810
- Polar Surface Area
- 47.2800
- Molecular Volume
- 207.1700
- Alogp
- 4.0840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotanshinone Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotanshinone ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotanshinone ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isotanshinone II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isotanshinone II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethylphenanthro[4,3-b]furan-4,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethylphenanthro[4,3-b]furan-4,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
98249-39-9
Role
alias
Source
HERB_v2
Preferred
No
Name
98249-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761912
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761912
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50476408
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50476408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL227131
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL227131
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7458
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7458
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7751
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7751
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹蔘(鼠尾草)Salvia spp3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione3,8-dimethylphenanthro[4,3-b]furan-4,5-dione98249-39-9AKOS040761912BDBM50476408CHEMBL227131FS-7458HY-N77518.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20958-15-0
Herb
HBIN031285
Npass
NPC108857
Tcmid
1172711728
Tcmsp
MOL007110MOL007111
Sym Map
SMIT01000SMIT08611SMIT16089
Tcm Id
33323333
Pub Chem
44425166
Tcmbank
TCMBANKIN001187
Etcm Ingredient
isotanshinone II
Itcmdb Generated
ITX-INGREDIENT-8F0BE7253B84ITX-INGREDIENT-E09F34A8A977
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
2.18556
Jy
2.24143
Bic
0.67615
Cic
0.95238
Phi
2.25486
Sic
0.78317
Log D
4.084
Sc 0
21
Sc 1
24
Sc 2
37
Type
Other ingredients
Alog P
4.084
Chi 0
14.7233
Chi 1
10.0922
Chi 2
9.56852
In Ch I
InChI=1S/C18H12O3/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/h3-8H,1-2H3
Mol Wt
276.291
Pmi X
127.33
Cas Id
20958-15-0
Energy
50.5
Sc 3 C
10
Sc 3 P
56
Smiles
c1([H])c([H])c(c(c(oc([H])c2C([H])([H])[H])c2C(=O)C3=O)c3c([H])c4[H])c4c(C([H])([H])[H])c1[H]
Zagreb
122
37 Flag
37
Chi 3 C
1.62285
Chi 3 P
9.01287
Chi V 0
11.6888
Chi V 1
6.79145
Chi V 2
5.43924
C Count
18
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
4.095640000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.074
Chi 3 Ch
0
Dipole X
-2.34415
Dipole Y
-4.25713
Dipole Z
0.0004
Iac Mean
1.32217
In Ch Ikey
ONUSCCKLNWURMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.9160257449.91602574;21.06783944
Suppress
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
0.362
Chi V 3 C
0.78327
Chi V 3 P
4.1594
Es Sum D O
24.621
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
43.6319
Jurs Rasa
0.76653
Jurs Rncg
0.2401
Jurs Rncs
2.88134
Jurs Rpcg
0.31677
Jurs Rpcs
2.44826
Jurs Rpsa
0.23346
Jurs Sasa
429.463
Jurs Tasa
329.2
Jurs Tpsa
100.263
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.7211
Shadow Xz
36.6144
Shadow Yz
24.6669
Shadow Nu
3.82354
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/isotanshinone II.mol2
Chi V 3 Ch
0
Dipole Mag
4.85984
Es Sum Aa N
0
Es Sum Aa O
5.606
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0906
Kappa 2 Am
3.91645
Kappa 3 Am
1.42983
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
11.11
Es Sum Aa Nh
0
Es Sum Aaa C
2.016
Es Sum Aas C
3.927
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.93
Es Sum S Ch3
3.813
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.886
Jurs Dpsa 3
43.6404
Jurs Fnsa 1
0.82003
Jurs Fnsa 2
-1.0805
Jurs Fnsa 3
-0.08567
Jurs Fpsa 1
0.17996
Jurs Fpsa 2
0.13411
Jurs Fpsa 3
0.01595
Jurs Pnsa 1
352.175
Jurs Pnsa 2
-464.034
Jurs Pnsa 3
-36.7895
Jurs Ppsa 1
77.2884
Jurs Ppsa 3
6.85088
Jurs Wnsa 1
151.246
Jurs Wnsa 2
-199.285
Jurs Wnsa 3
-15.7997
Jurs Wpsa 1
33.1925
Jurs Wpsa 3
2.9422
Num Pi Bonds
0
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
47.155
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
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
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
4.084
Admet Ext Ppb
3.73911
Drug Likeness
0.581
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.92526
Shadow Xyfrac
0.66732
Shadow Xzfrac
0.82828
Shadow Yzfrac
0.79951
Strain Energy
32.57
Es Count Ss Ch2
0
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
276.079
Molecular Sasa
445.322
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0008
Shadow Ylength
9.07368
Shadow Zlength
3.40018
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O
Molecular Savol
398.755
Molecule Weight
294.37
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.57956
Admet Solubility
-6.081
Canonical Smiles
CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O
Herb Alias Names
98249-39-93,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione3,8-dimethylphenanthro[4,3-b]furan-4,5-dione3,8-dimethylnaphtho(2,1-g)(1)benzofuran-4,5-dioneCHEMBL227131HY-N7751BDBM50476408AKOS040761912FS-7458
Minimized Energy
17.93
Molecular Weight
276.080
Molecular Volume
207.17
Molecular Weight
276.286
Num Macro Chains
0
Molecular Formula
C18H12O3
Molecular Formula
C18H12O3
Molecular Formula
C18H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
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
87.0685
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.603
Admet Ext Hepatotoxic
1.21467
Admet Unknown Alog P98
0
Molecular Surface Area
266.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
47.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
10.2919
Fda Maximum Daily Dose (Fdamdd)
0.891
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4927
Admet Ext Ppb Applicability#Mdpvalue
0.818569
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
9.98675
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.092633
Quantitative Estimate Of Drug Likeness（Qed）
0.581