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Herb: 2Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4001
- Core Entity Id
- 7635
- Source Entity Count
- 1
- Preferred Name
- 3beta,6-exo-dihydroxynortropane
- Name En
- Pubchem Id
- 10942549
- Smiles Canonical
- O[C@H]1C[C@@H]2C[C@@H](O)[C@H](C1)N2
- Molecular Formula
- C7H13NO2
- Molecular Weight
- 143.1860
- Inchikey
- MVUIPZFMWQBRCM-JRTVQGFMSA-N
- Inchi
- InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2/t4-,5+,6+,7-/m1/s1
- Isomeric Smiles
- C1[C@@H]2C[C@H]([C@@H](N2)C[C@H]1O)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
- 117.9900
- Alogp
- -1.3560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,6-exo-dihydroxynortropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,6-exo-dihydroxynortropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,6exo-dihydroxynortropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,6exo-dihydroxynortropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3beta,6exo-dihydroxynortropane桑枝Morus alba15.祛风湿药(23-26);13.补虚药(60-62)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008112
Tcmid
6053
Pub Chem
10942549
Tcmbank
TCMBANKIN053176
Etcm Ingredient
3beta,6exo-dihydroxynortropane
Itcmdb Generated
ITX-INGREDIENT-0062EC80F387ITX-INGREDIENT-E66348588BE5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
1.99809
Jy
2.08315
Bic
0.67118
Cic
1
Phi
1.43909
Sic
0.69896
Log D
-2.587
Sc 0
10
Sc 1
11
Sc 2
16
Alog P
-1.356
Chi 0
7.13782
Chi 1
4.75402
Chi 2
4.65137
In Ch I
InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2/t4-,5+,6+,7-/m1/s1
Mol Wt
143.186
Pmi X
25.2186
Energy
32.71
Sc 3 C
4
Sc 3 P
20
Smiles
N([H])([C@]([H])([C@]([H])(O[H])C1([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])[C@@]12[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
3.58676
Chi V 0
5.82514
Chi V 1
3.87657
Chi V 2
3.39836
C Count
7
Kappa 1
6.69421
Kappa 2
2.25
Kappa 3
1.12
Mol Log P
-0.7675
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
36.617
Chi 3 Ch
0
Dipole X
0.04858
Dipole Y
-0.00354
Dipole Z
1.57845
Iac Mean
1.49064
In Ch Ikey
MVUIPZFMWQBRCM-JRTVQGFMSA-N
Is Chiral
0
Tcm Name
桑枝
Chi V 3 C
0.49669
Chi V 3 P
2.52285
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
0.62505
Jurs Rncg
0.34996
Jurs Rncs
13.8739
Jurs Rpcg
0.40376
Jurs Rpcs
7.21651
Jurs Rpsa
0.37494
Jurs Sasa
267.78
Jurs Tasa
167.378
Jurs Tpsa
100.402
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
31.8203
Shadow Xz
29.7806
Shadow Yz
22.5526
Shadow Nu
1.39413
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/3beta,6exo-dihydroxynortropane.mol2
Chi V 3 Ch
0
Dipole Mag
1.5792
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
18.6
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
1.08095
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
-128.661
Jurs Dpsa 3
42.0627
Jurs Fnsa 1
0.74023
Jurs Fnsa 2
-0.83115
Jurs Fnsa 3
-0.14565
Jurs Fpsa 1
0.25976
Jurs Fpsa 2
0.04562
Jurs Fpsa 3
0.01143
Jurs Pnsa 1
198.22
Jurs Pnsa 2
-222.565
Jurs Pnsa 3
-38.9998
Jurs Ppsa 1
69.5595
Jurs Ppsa 3
3.0629
Jurs Wnsa 1
53.0793
Jurs Wnsa 2
-59.5983
Jurs Wnsa 3
-10.4434
Jurs Wpsa 1
18.6266
Jurs Wpsa 3
0.82018
Num Pi Bonds
0
Tcm Name En
Morus alba
Level1 Name
15.祛风湿药(23-26);13.补虚药(60-62)
Level2 Name
2.祛风湿清热药(5-8)
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
2.354
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.118
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
-1.356
Admet Ext Ppb
-9.6563
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
1.2284
Shadow Xyfrac
0.7112
Shadow Xzfrac
0.67931
Shadow Yzfrac
0.70273
Strain Energy
3.69
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
7.81779
Shadow Ylength
5.723
Shadow Zlength
5.60764
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]2C[C@H]([C@@H](N2)C[C@H]1O)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
-2.80236
Admet Solubility
1.058
Canonical Smiles
C1C2CC(C(N2)CC1O)O
Minimized Energy
29.02
Molecular Weight
143.090
Molecular Volume
117.99
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
0.199
Admet Ext Hepatotoxic
-4.10461
Admet Unknown Alog P98
0
Molecular Surface Area
136.83
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
8.88389
Fda Maximum Daily Dose (Fdamdd)
0.981
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4434
Admet Ext Ppb Applicability#Mdpvalue
0.998072
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
6.23774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001106
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999917
Quantitative Estimate Of Drug Likeness（Qed）
0.417