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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48464
- Core Entity Id
- 91475
- Source Entity Count
- 1
- Preferred Name
- regaloside C
- Name En
- Pubchem Id
- 14135348
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C18H24O11
- Molecular Weight
- 416.3770
- Inchikey
- DVLNCWXFKKSRQB-NSVVQGBUSA-N
- Inchi
- InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.1280
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 186.3600
- Molecular Volume
- 315.9000
- Alogp
- -1.1280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
regaloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
regaloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028536
Etcm Ingredient
regaloside C
Itcmdb Generated
ITX-INGREDIENT-0901B2E6C9FFITX-INGREDIENT-5593A8BA1B51
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90936
Jx
1.65612
Jy
1.79006
Bic
0.76216
Cic
0.94861
Phi
8.79469
Sic
0.80473
Log D
-1.135
Sc 0
29
Sc 1
30
Sc 2
41
Alog P
-1.128
Chi 0
21.5517
Chi 1
13.7225
Chi 2
12.3175
Pmi X
140.369
Energy
17.54
Sc 3 C
10
Sc 3 P
50
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]1([H])O[H]
Zagreb
142
37 Flag
37
Chi 3 C
2.16356
Chi 3 P
10.2327
Chi V 0
15.2357
Chi V 1
8.69573
Chi V 2
6.39595
C Count
18
Kappa 1
25.2622
Kappa 2
12.1428
Kappa 3
7.57119
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.96
Chi 3 Ch
0
Dipole X
2.00357
Dipole Y
-2.55631
Dipole Z
-1.6018
Iac Mean
1.51751
Is Chiral
0
Tcm Name
百合
Chi V 3 C
0.81251
Chi V 3 P
4.13064
Es Sum D O
11.665
Es Sum T N
0
E Adj Equ
396.151
E Adj Mag
521.319
Hba Count
4
Hbd Count
7
Iac Total
80.4283
Jurs Rasa
0.41423
Jurs Rncg
0.09617
Jurs Rncs
4.86362
Jurs Rpcg
0.19122
Jurs Rpcs
1.61646
Jurs Rpsa
0.58576
Jurs Sasa
655.369
Jurs Tasa
271.475
Jurs Tpsa
383.894
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
112.727
Shadow Xz
72.1813
Shadow Yz
30.978
Shadow Nu
4.44314
Tcm Name2
Lilium lancifolium
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/百合/Lilium lancifolium/3D/regaloside C.mol2
Chi V 3 Ch
0
Dipole Mag
3.62142
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
66.644
Es Sum Ss O
15.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5084
Kappa 2 Am
10.8492
Kappa 3 Am
6.62019
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.949
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.211
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.384
Es Sum Dss C
-0.788
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-312.402
Jurs Dpsa 3
157.266
Jurs Fnsa 1
0.73834
Jurs Fnsa 2
-3.02143
Jurs Fnsa 3
-0.21443
Jurs Fpsa 1
0.26165
Jurs Fpsa 2
0.39055
Jurs Fpsa 3
0.02553
Jurs Pnsa 1
483.885
Jurs Pnsa 2
-1980.15
Jurs Pnsa 3
-140.528
Jurs Ppsa 1
171.484
Jurs Ppsa 3
16.7373
Jurs Wnsa 1
317.123
Jurs Wnsa 2
-1297.73
Jurs Wnsa 3
-92.0979
Jurs Wpsa 1
112.385
Jurs Wpsa 3
10.9691
Num Pi Bonds
0
Tcm Name En
Lily bulb
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.484
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.562
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-1.128
Admet Ext Ppb
-16.0098
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
5.69214
Shadow Xyfrac
0.54054
Shadow Xzfrac
0.65297
Shadow Yzfrac
0.66
Strain Energy
20.89
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.132
Molecular Sasa
605.536
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.1621
Shadow Ylength
9.41
Shadow Zlength
4.98792
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
531.239
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.03723
Admet Solubility
-1.12
Minimized Energy
-3.35
Molecular Weight
416.130
Molecular Volume
315.9
Molecular Weight
416.377
Num Macro Chains
0
Molecular Formula
C18H24O11
Molecular Formula
C18H24O11
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.42
Admet Ext Hepatotoxic
-16.7309
Admet Unknown Alog P98
0
Molecular Surface Area
404.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.512
Admet Ext Ppb Applicability#Md
13.6069
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6788
Admet Ext Ppb Applicability#Mdpvalue
0.000571
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
10.8375
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010259
Quantitative Estimate Of Drug Likeness（Qed）
0.139