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Herb: 2Ingredient: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1532
- Core Entity Id
- 4893
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3beta-dihydroxynortropane
- Name En
- 2α,3β-Dihydroxynortropane
- Pubchem Id
- 11126385
- Smiles Canonical
- C1CC2C(C(CC1N2)O)O
- Molecular Formula
- C7H13NO2
- Molecular Weight
- 143.1860
- Inchikey
- OEDAMXNBLKMAAL-XZBKPIIZSA-N
- Inchi
- InChI=1S/C7H13NO2/c9-6-3-4-1-2-5(8-4)7(6)10/h4-10H,1-3H2/t4-,5+,6-,7-/m1/s1
- Isomeric Smiles
- C1C[C@H]2[C@H]([C@@H](C[C@@H]1N2)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7675
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4170
- Polar Surface Area
- 52.4800
- Molecular Volume
- 118.3300
- Alogp
- -0.8380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3beta-dihydroxynortropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3beta-dihydroxynortropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,3beta-dihydroxynortropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3beta-dihydroxynortropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2β,3β-dihydroxynortropane;2α,3β-dihydroxynortropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桑椹;桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AKOS006378809
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006378809
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2β,3β-dihydroxynortropane;2α,3β-dihydroxynortropane桑椹;桑枝Morus albaAKOS00637880913.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005230
Tcmid
6051
Pub Chem
11126385
Tcmbank
TCMBANKIN052711TCMBANKIN058593
Etcm Ingredient
2alpha,3beta-dihydroxynortropane
Itcmdb Generated
ITX-INGREDIENT-657199F4A0B0ITX-INGREDIENT-96018982BCAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.02656
Jy
2.11611
Bic
0.78681
Cic
0.59999
Phi
1.43909
Sic
0.81938
Log D
-2.068
Sc 0
10
Sc 1
11
Sc 2
16
Alog P
-0.838
Chi 0
7.13782
Chi 1
4.77085
Chi 2
4.51125
In Ch I
InChI=1S/C7H13NO2/c9-6-3-4-1-2-5(8-4)7(6)10/h4-10H,1-3H2/t4-,5+,6-,7-/m1/s1
Mol Wt
143.186
Pmi X
33.7757
Energy
19.82
Sc 3 C
4
Sc 3 P
21
Smiles
C1CC2C(C(CC1N2)O)ON([H])([C@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[H])[H])[C@@]12[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.79894
Chi 3 P
3.92804
Chi V 0
5.82514
Chi V 1
3.8934
Chi V 2
3.34107
C Count
7
Kappa 1
6.69421
Kappa 2
2.25
Kappa 3
1.01587
Mol Log P
-0.7674999999999998
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
36.395
Chi 3 Ch
0
Dipole X
-0.46614
Dipole Y
0.22545
Dipole Z
0.11695
Iac Mean
1.49064
In Ch Ikey
OEDAMXNBLKMAAL-XZBKPIIZSA-N
Is Chiral
0
Tcm Name
桑椹;桑枝
Admet Bbb
-1.275
Chi V 3 C
0.45366
Chi V 3 P
2.60839
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
3
Iac Total
34.2847
Jurs Rasa
0.57108
Jurs Rncg
0.33468
Jurs Rncs
15.6349
Jurs Rpcg
0.42602
Jurs Rpcs
5.14483
Jurs Rpsa
0.42891
Jurs Sasa
273.632
Jurs Tasa
156.267
Jurs Tpsa
117.365
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
33.6046
Shadow Xz
26.8657
Shadow Yz
24.4111
Shadow Nu
1.33693
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/桑椹/structure/2alpha,3beta-dihydroxynortropane.mol2
Chi V 3 Ch
0
Dipole Mag
0.53083
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
18.62
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.5815
Kappa 2 Am
2.18657
Kappa 3 Am
0.97989
Num Hdonors
3
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.26
Es Sum Sss N
0
Jurs Dpsa 1
-166.878
Jurs Dpsa 3
48.6711
Jurs Fnsa 1
0.80493
Jurs Fnsa 2
-0.93859
Jurs Fnsa 3
-0.16889
Jurs Fpsa 1
0.19506
Jurs Fpsa 2
0.0436
Jurs Fpsa 3
0.00898
Jurs Pnsa 1
220.255
Jurs Pnsa 2
-256.827
Jurs Pnsa 3
-46.2113
Jurs Ppsa 1
53.3773
Jurs Ppsa 3
2.45979
Jurs Wnsa 1
60.2688
Jurs Wnsa 2
-70.2761
Jurs Wnsa 3
-12.6449
Jurs Wpsa 1
14.6057
Jurs Wpsa 3
0.67307
Num Pi Bonds
0
Tcm Name En
Morus alba
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
54.441
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.846
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.395
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
-0.838
Admet Ext Ppb
-9.99428
Drug Likeness
0.417
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
9
Organic Count
10
Rad Of Gyration
1.41664
Shadow Xyfrac
0.68979
Shadow Xzfrac
0.65413
Shadow Yzfrac
0.66991
Strain Energy
3.68
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
143.095
Molecular Sasa
296.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.41003
Shadow Ylength
6.57444
Shadow Zlength
5.54255
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1C[C@H]2[C@H]([C@@H](C[C@@H]1N2)O)O
Molecular Savol
255.662
Num Atom Classes
10
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.487
Admet Solubility
0.606
Canonical Smiles
C1CC2C(C(CC1N2)O)O
Herb Alias Names
AKOS006378809
Minimized Energy
16.14
Molecular Weight
143.090
Molecular Volume
118.33
Molecular Weight
143.184
Num Macro Chains
0
Molecular Formula
C7H13NO2
Molecular Formula
C7H13NO2
Molecular Formula
C7H13NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
102.742
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.033
Admet Ext Hepatotoxic
-3.40503
Admet Unknown Alog P98
0
Molecular Surface Area
136.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
52.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
8.84684
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2956
Admet Ext Ppb Applicability#Mdpvalue
0.998379
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
6.29724
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999881
Quantitative Estimate Of Drug Likeness（Qed）
0.417