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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 484
- Core Entity Id
- 3732
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroirigenin
- Name En
- Pubchem Id
- 11783399
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O
- Molecular Formula
- C18H18O8
- Molecular Weight
- 362.3340
- Inchikey
- ZPQRFZZYQKRPRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-6,9,19-20,22H,7H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1881
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7580
- Polar Surface Area
- 114.6800
- Molecular Volume
- 282.2800
- Alogp
- 2.2070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydroirigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydroirigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydroirigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroirigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydroirigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydroirigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
射干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blackberrylily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
射干SHE GANBlackberrylily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004022
Npass
NPC318622
Tcmid
5646
Sym Map
SMIT15075
Pub Chem
11783399
Tcmbank
TCMBANKIN041137
Etcm Ingredient
2,3-dihydroirigenin
Itcmdb Generated
ITX-INGREDIENT-4DD61DC6C4B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73814
Jx
1.99192
Jy
2.12102
Bic
0.72878
Cic
0.96229
Phi
5.16645
Sic
0.79527
Log D
2.097
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.207
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0312
In Ch I
InChI=1S/C18H18O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-6,9,19-20,22H,7H2,1-3H3
Mol Wt
362.3340000000001
Pmi X
162.167
Energy
52.52
Sc 3 C
11
Sc 3 P
59
Zagreb
138
37 Flag
37
Chi 3 C
1.87566
Chi 3 P
10.0746
Chi V 0
14.3994
Chi V 1
7.67251
Chi V 2
5.65406
C Count
18
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.1881
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.205
Chi 3 Ch
0
Dipole X
1.31564
Dipole Y
-1.3488
Dipole Z
-0.39586
Iac Mean
1.50222
In Ch Ikey
ZPQRFZZYQKRPRG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
射干
Chi V 3 C
0.72462
Chi V 3 P
4.25523
Es Sum D O
12.951
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
66.0977
Jurs Rasa
0.63558
Jurs Rncg
0.12677
Jurs Rncs
5.84081
Jurs Rpcg
0.13386
Jurs Rpcs
0.77596
Jurs Rpsa
0.36441
Jurs Sasa
526.305
Jurs Tasa
334.514
Jurs Tpsa
191.792
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
99.417
Shadow Xz
47.6322
Shadow Yz
26.894
Shadow Nu
3.9074
Tcm Name2
SHE GAN
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/05647.mol2
Reference
4128
Chi V 3 Ch
0
Dipole Mag
1.92531
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
30.276
Es Sum Ss O
20.743
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.616
Kappa 2 Am
7.2157
Kappa 3 Am
3.07355
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.157
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.423
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.437
Es Sum S Ch3
4.062
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
79.9254
Jurs Dpsa 3
85.0306
Jurs Fnsa 1
0.42406
Jurs Fnsa 2
-1.19792
Jurs Fnsa 3
-0.1287
Jurs Fpsa 1
0.57593
Jurs Fpsa 2
0.76381
Jurs Fpsa 3
0.03286
Jurs Pnsa 1
223.19
Jurs Pnsa 2
-630.472
Jurs Pnsa 3
-67.7311
Jurs Ppsa 1
303.115
Jurs Ppsa 3
17.2995
Jurs Wnsa 1
117.466
Jurs Wnsa 2
-331.821
Jurs Wnsa 3
-35.6473
Jurs Wpsa 1
159.531
Jurs Wpsa 3
9.10482
Num Pi Bonds
0
Tcm Name En
Blackberrylily
Admet Psa 2 D
115.467
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
3
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.036
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.798
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
2.207
Admet Ext Ppb
-1.36833
Drug Likeness
0.758
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
3
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.30257
Shadow Xyfrac
0.69777
Shadow Xzfrac
0.73809
Shadow Yzfrac
0.73756
Strain Energy
39.3
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.1
Molecular Sasa
546.272
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8796
Shadow Ylength
8.97232
Shadow Zlength
4.06396
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O
Molecular Savol
482.518
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29526
Admet Solubility
-3.469
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O
Minimized Energy
13.22
Molecular Weight
362.100
Molecular Volume
282.28
Molecular Weight
362.331
Molecule Formula
C18H18O8
Num Macro Chains
0
Molecular Formula
C18H18O8
Molecular Formula
C18H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.098
Admet Ext Hepatotoxic
0.201141
Admet Unknown Alog P98
0
Molecular Surface Area
357.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.318
Admet Ext Ppb Applicability#Md
12.4734
Fda Maximum Daily Dose (Fdamdd)
0.211
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2732
Admet Ext Ppb Applicability#Mdpvalue
0.028833
Molecular Fractional Polar Surface Area
0.32
Admet Ext Hepatotoxic Applicability#Md
9.97194
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.095607
Quantitative Estimate Of Drug Likeness（Qed）
0.758