ITCMDBv1
IngredientID 27950

Nortanshinone

C17H12O4

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Herb: 6Ingredient: 1Target: 17Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27950
Core Entity Id
34252
Source Entity Count
1
Preferred Name
Nortanshinone
Name En
Pubchem Id
10062187
Smiles Canonical
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2=O
Molecular Formula
C17H12O4
Molecular Weight
280.2790
Inchikey
YUFZXVOYNSJPSJ-UHFFFAOYSA-N
Inchi
InChI=1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O
Cas Id
97399-70-7
Ob Score
34.7208
Mol Logp
3.1530
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6950
Polar Surface Area
64.3400
Molecular Volume
206.1400
Alogp
2.4520

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1-Methyl-8,9-Dihydro-7H-Naphtho[5,6-G]Benzofuran-6,10,11-Trione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nortanshinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-8,9-Dihydro-7H-Naphtho[5,6-G]Benzofuran-6,10,11-Trione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methyl-8,9-dihydro-7H-naphtho[5,6-g]benzofuran-6,10,11-trione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-8,9-dihydro-7H-naphtho[5,6-g]benzofuran-6,10,11-trione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-methyl-8,9-dihydro-7h-naphtho[5,6-g]benzofuran-6,10,11-trione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-8,9-dihydro-7h-naphtho[5,6-g]benzofuran-6,10,11-trione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nortanshinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nortanshinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nortanshinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
nortanshinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-8,9-dihydro-7H-naphtho[5,6-g][1]benzoxole-6,10,11-trione
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-8,9-dihydrophenanthro[1,2-b]furan-6,10,11(7H)-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-8,9-dihydrophenanthro[1,2-b]furan-6,10,11(7H)-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
97399-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
97399-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZ7C
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ7C
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS037515047
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515047
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0100566
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0100566
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66187
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66187
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6914
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6914
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-23972
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-23972
Role
alias
Source
HERB_v2
Preferred
No
Name
Nortanshinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Nortanshinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16152317
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16152317
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.

1-Methyl-8,9-Dihydro-7H-Naphtho[5,6-G]Benzofuran-6,10,11-Trione丹蔘丹蔘(鼠尾草)DAN SHENDanshenSalvia spp1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione1-methyl-8,9-dihydro-7H-naphtho[5,6-g][1]benzoxole-6,10,11-trione1-methyl-8,9-dihydrophenanthro[1,2-b]furan-6,10,11(7H)-trione6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione97399-70-7AC1NSZ7CAKOS037515047CS-0100566DA-66187HY-N6914MS-23972SCHEMBL161523178.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
97399-70-7
Herb
HBIN002792HBIN037390
Npass
NPC158295NPC94789
Tcmid
15792
Tcmsp
MOL007127
Sym Map
SMIT08621SMIT16927
Tcm Id
2213
Pub Chem
10062187
Tcmbank
TCMBANKIN013215TCMBANKIN039310TCMBANKIN054334
Etcm Ingredient
1-methyl-8,9-dihydro-7H-naphtho[5,6-g]benzofuran-6,10,11-trione
Itcmdb Generated
ITX-INGREDIENT-70F3CF7983C5ITX-INGREDIENT-83A9376A44B9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.27283.29989
Jx
2.016672.0387
Jy
2.089042.1038
Bic
0.651640.65703
Cic
1.119511.15953
Phi
2.340822.53244
Sic
0.739980.74512
Log D
2.4523.211
Sc 0
2122
Sc 1
2425
Sc 2
3740
Type
Other ingredients
Alog P
2.4523.211
Chi 0
14.723315.6459
Chi 1
10.092210.4155
Chi 2
10.48389.56852
In Ch I
InChI=1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3
Mol Wt
280.279
Pmi X
107.405118.608
Cas Id
97399-70-7
Energy
4646.72
Sc 3 C
1013
Sc 3 P
5659
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4C(=O)C1([H])[H]c12c(c([H])c([H])c(C(O[H])(O[H])C([H])([H])C([H])([H])C3([H])[H])c13)c(oc([H])c4C([H])([H])[H])c4C(=O)C2=O
Zagreb
122130
37 Flag
37
Chi 3 C
1.622852.4194
Chi 3 P
9.00029.37927
Chi V 0
11.486411.9725
Chi V 1
6.958667.20175
Chi V 2
5.572055.96548
C Count
17
Kappa 1
14.583315.5232
Kappa 2
5.255.27392
Kappa 3
2.066322.18328
Mol Log P
3.153020000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.85179.158
Chi 3 Ch
0
Dipole X
-7.1180.65807
Dipole Y
-2.2755-4.37446
Dipole Z
0.023280.63573
Iac Mean
1.392681.4366
In Ch Ikey
YUFZXVOYNSJPSJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.72082234.7208221334.721
Suppress
0
Tcm Name
丹蔘丹蔘(鼠尾草)
Admet Bbb
-0.182-0.801
Chi V 3 C
0.727320.93398
Chi V 3 P
4.323854.57634
Es Sum D O
24.93136.829
Es Sum T N
0
E Adj Equ
318.662344.955
E Adj Mag
459.5505.754
Hba Count
34
Hbd Count
0
Iac Total
45.958651.7178
Jurs Rasa
0.589630.66136
Jurs Rncg
0.194390.22203
Jurs Rncs
4.567817.2901
Jurs Rpcg
0.24840.25223
Jurs Rpcs
1.859892.01039
Jurs Rpsa
0.338630.41036
Jurs Sasa
430.561440.345
Jurs Tasa
259.641284.759
Jurs Tpsa
145.802180.704
Num Atoms
2122
Num Bonds
2425
Num Rings
4
Shadow Xy
77.435777.6141
Shadow Xz
40.744342.9158
Shadow Yz
23.748927.3922
Shadow Nu
2.540763.26749
Tcm Name2
DAN SHEN
V Adj Equ
218.92232.024
V Adj Mag
268.078282.193
Mol2 Path
/TCM_database/2003_3d_all/6393.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/nortanshinone.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
2.368858.37889
Es Sum Aa N
0
Es Sum Aa O
5.4765.491
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
020.231
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.265913.4248
Kappa 2 Am
4.007654.15006
Kappa 3 Am
1.471091.64087
Num Hdonors
0
Num Chains
45
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
23
Es Count T N
0
Es Sum Aa Ch
4.7054.971
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.0213.767
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.01-1.185
Es Sum S Ch3
1.7251.75
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.374-220.556
Jurs Dpsa 3
53.729267.4618
Jurs Fnsa 1
0.70830.75043
Jurs Fnsa 2
-1.00928-1.39701
Jurs Fnsa 3
-0.10451-0.13692
Jurs Fpsa 1
0.249560.29169
Jurs Fpsa 2
0.237160.273
Jurs Fpsa 3
0.016280.02028
Jurs Pnsa 1
304.968330.451
Jurs Pnsa 2
-434.557-615.162
Jurs Pnsa 3
-44.996-60.2918
Jurs Ppsa 1
109.894125.594
Jurs Ppsa 3
7.169988.73312
Jurs Wnsa 1
131.307145.512
Jurs Wnsa 2
-187.103-270.884
Jurs Wnsa 3
-19.3736-26.5492
Jurs Wpsa 1
48.391454.0757
Jurs Wpsa 3
3.157263.76014
Num Pi Bonds
0
Tcm Name En
DanshenSalvia 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
64.45688.786
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
02
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.2951.866
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.9540
Es Sum Ssss N
0
Nplus O Count
45
Num H Donors
02
Admet Alog P98
2.4523.211
Admet Ext Ppb
2.083575.16134
Drug Likeness
0.695
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
23
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
1214
Num Ring Bonds
20
Organic Count
2122
Rad Of Gyration
3.013213.05578
Shadow Xyfrac
0.729520.73688
Shadow Xzfrac
0.642770.75621
Shadow Yzfrac
0.662280.72938
Strain Energy
24.2824.77
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
280.074298.084
Molecular Sasa
445.234452.848
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.024513.2684
Shadow Ylength
8.018348.0683
Shadow Zlength
4.060715.12622
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
23
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O
Molecular Savol
397.86402.814
Molecule Weight
280.29
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
34
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.15181-5.73501
Admet Solubility
-3.818-5.063
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O
Herb Alias Names
Nortanshinone97399-70-71-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione1-methyl-8,9-dihydrophenanthro[1,2-b]furan-6,10,11(7H)-trioneSCHEMBL16152317HY-N6914AKOS037515047DA-66187MS-23972CS-0100566
Minimized Energy
21.2322.44
Molecular Weight
280.070
Molecular Volume
206.14220.54
Molecular Weight
280.27280.275298.29
Num Macro Chains
0
Molecular Formula
C17H12O4
Molecular Formula
C17H12O4C17H14O5
Molecular Formula
C17H12O4
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
2122
Num Explicit Bonds
2425
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
113.908158.072
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.377-4.213
Admet Ext Hepatotoxic
1.336581.8483
Admet Unknown Alog P98
0
Molecular Surface Area
261.64277.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
02
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
45
Molecular Polar Surface Area
64.3487.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2550.349
Admet Ext Ppb Applicability#Md
10.06059.52203
Fda Maximum Daily Dose (Fdamdd)
0.686
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.559212.6624
Admet Ext Ppb Applicability#Mdpvalue
0.8897680.975808
Molecular Fractional Polar Surface Area
0.2450.315
Admet Ext Hepatotoxic Applicability#Md
10.412710.7977
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0006710.00085
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0115590.033798
Quantitative Estimate Of Drug Likeness（Qed）
0.695