Relationship Network
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33228
- Core Entity Id
- 40126
- Source Entity Count
- 1
- Preferred Name
- Shikodonin
- Name En
- Pubchem Id
- 442085
- Smiles Canonical
- CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- BTRYMTRPHJVMRG-KTSQQWMFSA-N
- Inchi
- InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
- Cas Id
- 66548-00-3
- Ob Score
- 78.1570
- Mol Logp
- 1.1970
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3820
- Polar Surface Area
- 93.0600
- Molecular Volume
- 289.1400
- Alogp
- 0.9390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shikodonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shikodonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shikodonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shikodonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikodonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
66548-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
66548-00-3
Role
alias
Source
TCMBank
Preferred
No
Name
66548-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C88
Role
alias
Source
TCMBank
Preferred
No
Name
C09184
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09184
Role
alias
Source
HERB_v2
Preferred
No
Name
C09184
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9135
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9135
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID00282829
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00282829
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331735
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331735
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331735
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108286
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108286
Role
alias
Source
HERB_v2
Preferred
No
Name
shikodonin
Role
alias
Source
TCMBank
Preferred
No
Name
Trichorabdal f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichorabdal f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
间型四国香茶菜;中间香茶菜;四国香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN XING SI GUO XIANG CHA CAI;ZHONG JIAN XIANG CHA CAI;SI GUO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Intermediate Shiko Rabdosia*;Intermediate Rabdosia* ;Shiko Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione66548-00-3AC1L9C88C09184CHEBI:9135DTXCID00282829DTXSID50331735Q27108286Trichorabdal f间型四国香茶菜;中间香茶菜;四国香茶菜JIAN XING SI GUO XIANG CHA CAI;ZHONG JIAN XIANG CHA CAI;SI GUO XIANG CHA CAIIntermediate Shiko Rabdosia*;Intermediate Rabdosia* ;Shiko Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Cas
66548-00-3
Herb
HBIN043891HBIN046936
Npass
NPC277391NPC156469
Tcmid
1979621552
Tcmsp
MOL011075
Sym Map
SMIT12027SMIT17695
Pub Chem
4420855088906
Tcmbank
TCMBANKIN035451TCMBANKIN022190TCMBANKIN053303
Etcm Ingredient
Shikodonin
Itcmdb Generated
ITX-INGREDIENT-DCCE5BD11CCBITX-INGREDIENT-8326B7B1C2E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84026
Jx
1.65334
Jy
1.7204
Bic
0.76129
Cic
0.86017
Phi
3.30629
Sic
0.817
Log D
0.939
Sc 0
26
Sc 1
30
Sc 2
51
Alog P
0.939
Chi 0
18.4828
Chi 1
12.2611
Chi 2
12.5891
In Ch I
InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
Mol Wt
362.4220000000001
Pmi X
188.985
Cas Id
66548-00-3
Energy
216.39
Sc 3 C
20
Sc 3 P
81
Smiles
CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
Zagreb
162
Chi 3 C
3.14472
Chi 3 P
11.8982
Chi V 0
15.071
Chi V 1
9.64793
Chi V 2
9.5036
Kappa 1
18.0556
Kappa 2
5.53633
Kappa 3
2.0192
Mol Log P
1.197
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.986
Chi 3 Ch
0
Dipole X
-3.24554
Dipole Y
-2.25585
Dipole Z
-0.64928
Iac Mean
1.38967
In Ch Ikey
BTRYMTRPHJVMRG-KTSQQWMFSA-N
Is Chiral
0
Ob Score
78.15778.15738178.15738135
Suppress
1
Tcm Name
间型四国香茶菜;中间香茶菜;四国香茶菜
Admet Bbb
-1.353
Chi V 3 C
2.36367
Chi V 3 P
8.28465
Es Sum D O
26.073
Es Sum T N
0
E Adj Equ
458.9
E Adj Mag
680.587
Hba Count
4
Hbd Count
1
Iac Total
72.2631
Jurs Rasa
0.62039
Jurs Rncg
0.16808
Jurs Rncs
5.29469
Jurs Rpcg
0.28626
Jurs Rpcs
1.59023
Jurs Rpsa
0.3796
Jurs Sasa
484.305
Jurs Tasa
300.459
Jurs Tpsa
183.846
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
75.0006
Shadow Xz
62.1626
Shadow Yz
43.2697
Shadow Nu
1.67751
Tcm Name2
JIAN XING SI GUO XIANG CHA CAI;ZHONG JIAN XIANG CHA CAI;SI GUO XIANG CHA CAI
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7694.mol2
Reference
658, 4067
Chi V 3 Ch
0
Dipole Mag
4.00548
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
21.805
Es Sum Ss O
11.279
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.048
Kappa 2 Am
5.04244
Kappa 3 Am
1.80284
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.918
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.322
Es Sum S Ch3
2.102
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.728
Jurs Dpsa 3
78.5267
Jurs Fnsa 1
0.84041
Jurs Fnsa 2
-1.96364
Jurs Fnsa 3
-0.14737
Jurs Fpsa 1
0.15958
Jurs Fpsa 2
0.15353
Jurs Fpsa 3
0.01477
Jurs Pnsa 1
407.017
Jurs Pnsa 2
-950.998
Jurs Pnsa 3
-71.3701
Jurs Ppsa 1
77.2884
Jurs Ppsa 3
7.15653
Jurs Wnsa 1
197.12
Jurs Wnsa 2
-460.573
Jurs Wnsa 3
-34.5649
Jurs Wpsa 1
37.4311
Jurs Wpsa 3
3.46594
Num Pi Bonds
0
Tcm Name En
Intermediate Shiko Rabdosia*;Intermediate Rabdosia* ;Shiko Rabdosia*
Admet Psa 2 D
94.092
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.963
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.694
Es Sum Sss Nh
0
Es Sum Ssss C
-2.211
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.939
Admet Ext Ppb
-2.07114
Drug Likeness
0.382
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
24
Organic Count
26
Rad Of Gyration
2.69663
Shadow Xyfrac
0.66958
Shadow Xzfrac
0.61775
Shadow Yzfrac
0.64801
Strain Energy
153.14
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
362.173
Molecular Sasa
499.614
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9924
Shadow Ylength
8.62127
Shadow Zlength
7.74506
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
Molecular Savol
431.578
Molecule Weight
362.46
Num Atom Classes
26
Num Bridge Bonds
9
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.12919
Admet Solubility
-3.129
Canonical Smiles
CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
Herb Alias Names
66548-00-3DTXSID50331735(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dioneC09184(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dioneCHEBI:9135DTXCID00282829Q27108286
Minimized Energy
63.25
Molecular Weight
362.170
Molecular Volume
289.14
Molecular Weight
362.42
Num Macro Chains
0
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12027.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.515
Admet Ext Hepatotoxic
-6.24145
Admet Unknown Alog P98
0
Molecular Surface Area
347.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.307
Admet Ext Ppb Applicability#Md
18.792
Fda Maximum Daily Dose (Fdamdd)
0.883
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.13374
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
9.17041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.34277
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.373145
Quantitative Estimate Of Drug Likeness（Qed）
0.382