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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16160
- Core Entity Id
- 21131
- Source Entity Count
- 1
- Preferred Name
- Danshenol b
- Name En
- Pubchem Id
- 3083515
- Smiles Canonical
- CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
- Molecular Formula
- C22H26O4
- Molecular Weight
- 354.4460
- Inchikey
- KZLPKGGMSDHTRS-YTEVENLXSA-N
- Inchi
- InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
- Isomeric Smiles
- C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
- Cas Id
- 189308-09-6
- Ob Score
- 57.9509
- Mol Logp
- 3.4273
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8840
- Polar Surface Area
- 63.5900
- Molecular Volume
- 305.2600
- Alogp
- 3.0510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Danshenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Danshenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Danshenol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Danshenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Danshenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,10S)-10-acetonyl-10-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[8,7-g][1]benzoxol-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
189308-09-6
Role
alias
Source
TCMBank
Preferred
No
Name
189308-09-6
Role
alias
Source
HERB_v2
Preferred
No
Name
189308-09-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MJ0RA
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040735481
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735481
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50487949
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50487949
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2261307
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2261307
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2261307
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80172335
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80172335
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80172335
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7035
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7035
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-339-186
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13431690
Role
alias
Source
TCMBank
Preferred
No
Name
danshenol b
Role
alias
Source
TCMBank
Preferred
No
Name
丹参
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
Aliases
Additional names normalized into the restored final schema.
(1R,10S)-10-acetonyl-10-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-11-one(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[8,7-g][1]benzoxol-11-one189308-09-6AC1MJ0RAAKOS040735481BDBM50487949CHEMBL2261307DTXSID80172335FS-7035MolPort-039-339-186Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-ZINC13431690丹参DAN SHENDanshen
Cross References
Trusted external identifiers retained for this final record.
Cas
189308-09-6
Herb
HBIN022646
Npass
NPC212207
Tcmid
4627
Tcmsp
MOL007081
Sym Map
SMIT08589SMIT14890
Tcm Id
5172
Pub Chem
3083515
Tcmbank
TCMBANKIN026544TCMBANKIN055591
Etcm Ingredient
Danshenol B
Itcmdb Generated
ITX-INGREDIENT-9FFF691539FCITX-INGREDIENT-61EE30CD0729
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97909
Jx
2.01232
Jy
2.06505
Bic
0.77576
Cic
0.72134
Phi
3.80047
Sic
0.84653
Log D
3.051
Sc 0
26
Sc 1
29
Sc 2
47
Alog P
3.051
Chi 0
18.853
Chi 1
12.1654
Chi 2
12.6065
In Ch I
InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
Mol Wt
354.4460000000001
Pmi X
251.882
Cas Id
189308-09-6
Energy
61.87
Sc 3 C
17
Sc 3 P
68
Smiles
CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
Zagreb
152
Chi 3 C
3.28729
Chi 3 P
10.4966
Chi V 0
15.9395
Chi V 1
9.47382
Chi V 2
8.77471
Kappa 1
19.3222
Kappa 2
6.51878
Kappa 3
2.86505
Mol Log P
3.427300000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.89
Chi 3 Ch
0
Dipole X
-0.48856
Dipole Y
-5.76822
Dipole Z
2.32477
Iac Mean
1.30969
In Ch Ikey
KZLPKGGMSDHTRS-YTEVENLXSA-N
Is Chiral
0
Ob Score
57.95087557.950875357.951
Suppress
1
Tcm Name
丹参
Admet Bbb
-0.229
Chi V 3 C
2.07742
Chi V 3 P
6.26892
Es Sum D O
25.326
Es Sum T N
0
E Adj Equ
424.904
E Adj Mag
616.131
Hba Count
3
Hbd Count
0
Iac Total
68.1039
Jurs Rasa
0.81592
Jurs Rncg
0.20927
Jurs Rncs
5.65064
Jurs Rpcg
0.26373
Jurs Rpcs
0.70069
Jurs Rpsa
0.18407
Jurs Sasa
520.392
Jurs Tasa
424.603
Jurs Tpsa
95.7887
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
89.3188
Shadow Xz
53.995
Shadow Yz
45.0149
Shadow Nu
2.15403
Tcm Name2
DAN SHEN
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1901.mol2
Reference
993
Chi V 3 Ch
0
Dipole Mag
6.23823
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
11.593
Es Sum Ss O
5.87
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6247
Kappa 2 Am
5.60646
Kappa 3 Am
2.38921
Num Hdonors
1
Num Chains
7
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
4.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.623
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.611
Es Sum S Ch3
7.763
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.866
Jurs Dpsa 3
50.6082
Jurs Fnsa 1
0.8227
Jurs Fnsa 2
-1.47962
Jurs Fnsa 3
-0.08778
Jurs Fpsa 1
0.17729
Jurs Fpsa 2
0.13303
Jurs Fpsa 3
0.00947
Jurs Pnsa 1
428.129
Jurs Pnsa 2
-769.981
Jurs Pnsa 3
-45.6762
Jurs Ppsa 1
92.263
Jurs Ppsa 3
4.93207
Jurs Wnsa 1
222.795
Jurs Wnsa 2
-400.692
Jurs Wnsa 3
-23.7695
Jurs Wpsa 1
48.0129
Jurs Wpsa 3
2.5666
Num Pi Bonds
0
Tcm Name En
Danshen
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.073
Es Sum Sss Nh
0
Es Sum Ssss C
-1.79
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.051
Admet Ext Ppb
-0.28409
Drug Likeness
0.884
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
26
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
2.90355
Shadow Xyfrac
0.63776
Shadow Xzfrac
0.67693
Shadow Yzfrac
0.69235
Strain Energy
37.93
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
354.183
Molecular Sasa
538.982
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1078
Shadow Ylength
10.6844
Shadow Zlength
6.08525
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
Molecular Savol
467.776
Molecule Weight
354.48
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.480005
Admet Solubility
-4.619
Canonical Smiles
CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
Herb Alias Names
189308-09-6(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-oneCHEMBL2261307Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-DTXSID80172335BDBM50487949AKOS040735481FS-7035
Minimized Energy
23.94
Molecular Weight
354.180
Molecular Volume
305.26
Molecular Weight
354.44
Molecule Formula
C22H26O4
Num Macro Chains
0
Molecular Formula
C22H26O4
Molecular Formula
C22H26O4
Molecular Formula
C22H26O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8589.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.899
Admet Ext Hepatotoxic
-6.07055
Admet Unknown Alog P98
0
Molecular Surface Area
369.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.59
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
11.5807
Fda Maximum Daily Dose (Fdamdd)
0.953
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3598
Admet Ext Ppb Applicability#Mdpvalue
0.216746
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
11.7167
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000498
Quantitative Estimate Of Drug Likeness（Qed）
0.884