Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16161
- Core Entity Id
- 21132
- Source Entity Count
- 1
- Preferred Name
- Danshenspiroketallactone
- Name En
- Pubchem Id
- 127567
- Smiles Canonical
- Cc1cccc2c3c(ccc12)[C@]1(C[C@@H](C)CO1)OC3=O
- Molecular Formula
- C17H16O3
- Molecular Weight
- 268.3120
- Inchikey
- DNLNYCCHXAULQA-YQDUUYOCSA-N
- Inchi
- InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17?/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
- Cas Id
- Ob Score
- 50.4310
- Mol Logp
- 3.5278
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6860
- Polar Surface Area
- 35.5300
- Molecular Volume
- 214.0300
- Alogp
- 3.4020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dan shen spiroketallactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Danshen spiroketallactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Danshenspiroketallactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Danshenspiroketallactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Danshenspiroketallactone
Role
preferred
Source
HERB_v2
Preferred
Yes
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
Name
(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
100414-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
100414-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4',6-Dimethyl-1H-spiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',6-Dimethyl-1H-spiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736471
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736471
Role
alias
Source
HERB_v2
Preferred
No
Name
DS-Skl
Role
alias
Source
HERB_v2
Preferred
No
Name
DS-Skl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10905471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10905471
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan shen spiroketal lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan shen spiroketal lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Danshinspiroketallactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Danshinspiroketallactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(furan-2(3H),3'(1'H)-naphtho(1,2-c)furan)-1'-one, 4,5-dihydro-4,6'-dimethyl-, (2S-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(furan-2(3H),3'(1'H)-naphtho(1,2-c)furan)-1'-one, 4,5-dihydro-4,6'-dimethyl-, (2S-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
dan shen-spiroketallactone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dan shen spiroketallactoneDanshen spiroketallactone丹参DAN SHENDanshen(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one100414-80-04',6-Dimethyl-1H-spiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-oneAKOS040736471DS-SklDTXSID10905471Dan shen spiroketal lactoneDanshinspiroketallactoneSpiro(furan-2(3H),3'(1'H)-naphtho(1,2-c)furan)-1'-one, 4,5-dihydro-4,6'-dimethyl-, (2S-trans)-丹蔘dan shen-spiroketallactone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022647
Tcmid
24475260474628
Tcmsp
MOL007094
Sym Map
SMIT00362SMIT02153SMIT19014
Tcm Id
51715175
Pub Chem
127567
Tcmbank
TCMBANKIN031972TCMBANKIN037002
Etcm Ingredient
Dan shen spiroketallactone
Itcmdb Generated
ITX-INGREDIENT-7FF7D1822F6AITX-INGREDIENT-E216F0DB1234
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
1.96165
Jy
2.02983
Bic
0.82371
Cic
0.3
Phi
2.35355
Sic
0.93058
Log D
3.402
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
3.402
Chi 0
13.9054
Chi 1
9.60579
Chi 2
9.38884
In Ch I
InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17?/m1/s1
Mol Wt
268.312
Pmi X
88.9855
Energy
62.29
Sc 3 C
11
Sc 3 P
53
Smiles
c1([H])c([H])c([H])c(c(C(=O)O[C@]23C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)c3c([H])c4[H])c4c1C([H])([H])[H]
Zagreb
118
Chi 3 C
1.87099
Chi 3 P
8.30992
Chi V 0
11.6031
Chi V 1
7.00727
Chi V 2
5.92088
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
1.96084
Mol Log P
3.527820000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.642
Chi 3 Ch
0
Dipole X
1.46973
Dipole Y
-2.50327
Dipole Z
0.55322
Iac Mean
1.32987
In Ch Ikey
DNLNYCCHXAULQA-YQDUUYOCSA-N
Is Chiral
0
Ob Score
50.43150.43128103
Suppress
0
Tcm Name
丹参
Admet Bbb
0.341
Chi V 3 C
0.99861
Chi V 3 P
4.36971
Es Sum D O
12.356
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
47.8755
Jurs Rasa
0.80829
Jurs Rncg
0.25845
Jurs Rncs
4.81845
Jurs Rpcg
0.45293
Jurs Rpcs
4.37578
Jurs Rpsa
0.1917
Jurs Sasa
437.159
Jurs Tasa
353.353
Jurs Tpsa
83.8062
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
69.8621
Shadow Xz
47.2102
Shadow Yz
29.344
Shadow Nu
2.31517
Tcm Name2
DAN SHEN
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1902.mol2
Reference
38
Chi V 3 Ch
0
Dipole Mag
2.95508
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
11.484
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0629
Kappa 2 Am
3.90213
Kappa 3 Am
1.54235
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.083
Es Sum Aa Nh
0
Es Sum Aaa C
2.068
Es Sum Aas C
2.74
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.259
Es Sum S Ch3
4.171
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.269
Jurs Dpsa 3
40.8965
Jurs Fnsa 1
0.81712
Jurs Fnsa 2
-1.09107
Jurs Fnsa 3
-0.08092
Jurs Fpsa 1
0.18287
Jurs Fpsa 2
0.11977
Jurs Fpsa 3
0.01263
Jurs Pnsa 1
357.214
Jurs Pnsa 2
-476.97
Jurs Pnsa 3
-35.3744
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
5.52213
Jurs Wnsa 1
156.159
Jurs Wnsa 2
-208.512
Jurs Wnsa 3
-15.4642
Jurs Wpsa 1
34.9487
Jurs Wpsa 3
2.41405
Num Pi Bonds
0
Tcm Name En
Danshen
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.376
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.404
Es Sum Sss Nh
0
Es Sum Ssss C
-0.844
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.402
Admet Ext Ppb
4.23182
Drug Likeness
0.686
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
1
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
16
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.86969
Shadow Xyfrac
0.62096
Shadow Xzfrac
0.62223
Shadow Yzfrac
0.60384
Strain Energy
31.89
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
268.11
Molecular Sasa
435.325
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2536
Shadow Ylength
8.48871
Shadow Zlength
5.72465
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
Molecular Savol
383.039
Molecule Weight
282.36
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.21956
Admet Solubility
-5.439
Canonical Smiles
CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
Herb Alias Names
Dan shen spiroketal lactone100414-80-0DS-SklDan-shen spiroketallactone(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-oneDanshinspiroketallactoneSpiro(furan-2(3H),3'(1'H)-naphtho(1,2-c)furan)-1'-one, 4,5-dihydro-4,6'-dimethyl-, (2S-trans)-DTXSID10905471AKOS0407364714',6-Dimethyl-1H-spiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
Minimized Energy
30.4
Molecular Weight
268.110
Molecular Volume
214.03
Molecular Weight
268.307
Molecule Formula
C17H16O3114
Num Macro Chains
0
Molecular Formula
C17H16O3
Molecular Formula
C17H16O3
Molecular Formula
C17H16O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.365
Admet Ext Hepatotoxic
-2.70392
Admet Unknown Alog P98
0
Molecular Surface Area
256.29
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
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
13.0482
Fda Maximum Daily Dose (Fdamdd)
0.936
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1139
Admet Ext Ppb Applicability#Mdpvalue
0.004751
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
13.1189
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.686