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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33684
- Core Entity Id
- 40635
- Source Entity Count
- 1
- Preferred Name
- (-)-sparticarpin
- Name En
- Pubchem Id
- 442823
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)OC
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- QXSOYBBYHNOUSH-SJCJKPOMSA-N
- Inchi
- InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.0191
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9240
- Polar Surface Area
- 57.1500
- Molecular Volume
- 232.2100
- Alogp
- 2.6660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Sparticarpin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Sparticarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-sparticarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-sparticarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Sparticarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鹰爪豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING ZHAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Weaversbroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
73793-85-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
73793-85-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:118
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:118
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331963
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331963
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12070062
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12070062
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105247
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105247
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-Sparticarpin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DGK
Role
alias
Source
TCMBank
Preferred
No
Name
C10531
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(−)-Sparticarpin鹰爪豆YING ZHAO DOUWeaversbroom(6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol73793-85-8CHEBI:118DTXSID60331963LMPK12070062Q27105247(?)-SparticarpinAC1L9DGKC10531
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044468HBIN044469
Npass
NPC133485
Tcmid
2011825267
Sym Map
SMIT18818
Pub Chem
442823
Tcmbank
TCMBANKIN016226TCMBANKIN030978TCMBANKIN061534
Etcm Ingredient
(-)-Sparticarpin
Itcmdb Generated
ITX-INGREDIENT-22D6AA223576ITX-INGREDIENT-D0951F72E5A3ITX-INGREDIENT-CED9E9FCABB3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42511
Jx
1.72521
Jy
1.82183
Bic
0.69135
Cic
1.03431
Phi
3.25018
Sic
0.76806
Log D
2.47
Sc 0
22
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.666
Chi 0
15.2672
Chi 1
10.707
Chi 2
9.71491
In Ch I
InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1
Mol Wt
300.31
Pmi X
100.166
Energy
63.27
Sc 3 C
9
Sc 3 P
54
Smiles
C([H])([H])([H])Oc1c([H])c(OC([H])([H])[C@@]([H])(c(c([H])c([H])c(O[H])c2[H])c2O3)[C@@]34[H])c4c([H])c1OC([H])([H])[H]
Zagreb
124
Chi 3 C
1.49967
Chi 3 P
8.90028
Chi V 0
12.3288
Chi V 1
7.09264
Chi V 2
5.42309
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.60631
Mol Log P
3.019100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.237
Chi 3 Ch
0
Dipole X
1.40735
Dipole Y
-2.39589
Dipole Z
1.34704
Iac Mean
1.42959
In Ch Ikey
QXSOYBBYHNOUSH-SJCJKPOMSA-N
Is Chiral
0
Suppress
0
Tcm Name
鹰爪豆
Admet Bbb
-0.225
Chi V 3 C
0.66279
Chi V 3 P
4.2569
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
4
Hbd Count
1
Iac Total
54.3247
Jurs Rasa
0.72876
Jurs Rncg
0.19486
Jurs Rncs
10.2727
Jurs Rpcg
0.14139
Jurs Rpcs
1.02448
Jurs Rpsa
0.27123
Jurs Sasa
469.291
Jurs Tasa
342.001
Jurs Tpsa
127.29
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
76.7926
Shadow Xz
55.1684
Shadow Yz
31.4761
Shadow Nu
2.6944
Tcm Name2
YING ZHAO DOU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/20134.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.08795
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
9.627
Es Sum Ss O
22.626
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8723
Kappa 2 Am
5.15445
Kappa 3 Am
2.10174
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.942
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.927
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
Es Sum S Ch3
3.202
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-6.52653
Jurs Dpsa 3
59.3169
Jurs Fnsa 1
0.50695
Jurs Fnsa 2
-0.93861
Jurs Fnsa 3
-0.10159
Jurs Fpsa 1
0.49304
Jurs Fpsa 2
0.3745
Jurs Fpsa 3
0.02481
Jurs Pnsa 1
237.909
Jurs Pnsa 2
-440.479
Jurs Pnsa 3
-47.6719
Jurs Ppsa 1
231.382
Jurs Ppsa 3
11.645
Jurs Wnsa 1
111.648
Jurs Wnsa 2
-206.713
Jurs Wnsa 3
-22.372
Jurs Wpsa 1
108.585
Jurs Wpsa 3
5.46489
Num Pi Bonds
0
Tcm Name En
Weaversbroom
Admet Psa 2 D
56.535
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.532
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.027
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.666
Admet Ext Ppb
0.321721
Drug Likeness
0.924
Es Count Aa Ch
5
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
0
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.46028
Shadow Xyfrac
0.5909
Shadow Xzfrac
0.68001
Shadow Yzfrac
0.65259
Strain Energy
40.29
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
477.828
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7848
Shadow Ylength
8.78986
Shadow Zlength
5.48722
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC
Molecular Savol
421.036
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.106495
Admet Solubility
-4.013
Canonical Smiles
COC1=C(C=C2C(=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)OC
Herb Alias Names
73793-85-8(6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-olCHEBI:118DTXSID60331963LMPK12070062Q27105247
Minimized Energy
22.98
Molecular Weight
300.100
Molecular Volume
232.21
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.081
Admet Ext Hepatotoxic
-1.22845
Admet Unknown Alog P98
0
Molecular Surface Area
284.42
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
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
10.6592
Fda Maximum Daily Dose (Fdamdd)
0.783
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3677
Admet Ext Ppb Applicability#Mdpvalue
0.661537
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
9.0346
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000126
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.439611
Quantitative Estimate Of Drug Likeness（Qed）
0.924