Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29636
- Core Entity Id
- 36124
- Source Entity Count
- 1
- Preferred Name
- Nectandrin b
- Name En
- Pubchem Id
- 156517
- Smiles Canonical
- COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- GMXMKSFJQLFOSO-JARDSOJUSA-N
- Inchi
- InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
- Cas Id
- 74683-16-2
- Ob Score
- 4.0860
- Mol Logp
- 4.1998
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8700
- Polar Surface Area
- 68.1500
- Molecular Volume
- 285.7100
- Alogp
- 3.8570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nectandrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nectandrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nectandrin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Verrucosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Verrucosin
Role
alias
Source
HERB_v2
Preferred
No
Name
74683-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74683-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228326
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228326
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50225660
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50225660
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malabaricanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malabaricanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-((2R,3R,4S,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4,4'-((2R,3R,4S,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, (2alpha,3beta,4beta,5alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, (2alpha,3beta,4beta,5alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
nectandrin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
nectandrin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
短蒟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Globular Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Phenol, 4,4'-((2R,3R,4S,5S)-Tetrahydro-3,4-Dimethyl-2,5-Furandiyl)Bis(2-Methoxy-, Rel-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
肉豆蔻Myristica fragrans(+)-Verrucosin74683-16-2CHEMBL228326CalophyllinDTXSID50225660MalabaricanolPhenol, 4,4'-((2R,3R,4S,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, rel-Phenol, 4,4'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, (2alpha,3beta,4beta,5alpha)-nectandrin-B14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal短蒟DUAN JUGlobular Pepper
Cross References
Trusted external identifiers retained for this final record.
Cas
74683-16-2
Hit
C0244
Herb
HBIN039491HBIN036515
Npass
NPC128208
Tcmid
15311
Tcmsp
MOL009247
Sym Map
SMIT10407
Tcm Id
19171
Pub Chem
156517
Tcmbank
TCMBANKIN023680TCMBANKIN054050TCMBANKIN060288
Itcmdb Generated
ITX-INGREDIENT-457C41C4C321ITX-INGREDIENT-F9437147325E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52385
Jx
1.8456
Jy
1.92803
Bic
0.69856
Cic
1.12
Phi
5.22169
Sic
0.75882
Log D
3.856
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.857
Chi 0
18.1375
Chi 1
11.9559
Chi 2
10.7191
In Ch I
InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+
Mol Wt
344.407
Pmi X
154.684
Cas Id
74683-16-2
Energy
63.18
Sc 3 C
10
Sc 3 P
54
Smiles
c1([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])O2)c([H])c([H])c(O[H])c1OC([H])([H])[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.79513
Chi 3 P
9.79019
Chi V 0
14.8927
Chi V 1
8.35148
Chi V 2
6.55808
C Count
20
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.98353
Mol Log P
4.199800000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.376
Chi 3 Ch
0
Dipole X
0.99494
Dipole Y
0.3782
Dipole Z
0.87447
Iac Mean
1.36803
In Ch Ikey
GMXMKSFJQLFOSO-JARDSOJUSA-N
Is Chiral
0
Ob Score
4.086
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
-0.044
Chi V 3 C
0.96038
Chi V 3 P
5.14227
Es Sum D O
0
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
3
Hbd Count
2
Iac Total
67.0335
Jurs Rasa
0.74036
Jurs Rncg
0.16945
Jurs Rncs
2.14251
Jurs Rpcg
0.15646
Jurs Rpcs
1.20929
Jurs Rpsa
0.25963
Jurs Sasa
549.69
Jurs Tasa
406.972
Jurs Tpsa
142.719
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.3554
Shadow Xz
52.8657
Shadow Yz
34.1934
Shadow Nu
3.18535
Tcm Name2
DUAN JU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/nectandrin B.mol2
Reference
424, 1669, 1670
Chi V 3 Ch
0
Dipole Mag
1.37755
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
19.611
Es Sum Ss O
16.787
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0437
Kappa 2 Am
7.23476
Kappa 3 Am
3.33848
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.639
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.061
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
7.385
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.977
Jurs Dpsa 3
70.1305
Jurs Fnsa 1
0.70736
Jurs Fnsa 2
-1.52343
Jurs Fnsa 3
-0.11104
Jurs Fpsa 1
0.29263
Jurs Fpsa 2
0.19614
Jurs Fpsa 3
0.01654
Jurs Pnsa 1
388.834
Jurs Pnsa 2
-837.411
Jurs Pnsa 3
-61.0359
Jurs Ppsa 1
160.856
Jurs Ppsa 3
9.09468
Jurs Wnsa 1
213.738
Jurs Wnsa 2
-460.317
Jurs Wnsa 3
-33.5508
Jurs Wpsa 1
88.4212
Jurs Wpsa 3
4.99925
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.348
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.857
Admet Ext Ppb
-0.978169
Drug Likeness
0.87
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
4
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.63285
Shadow Xyfrac
0.63469
Shadow Xzfrac
0.673
Shadow Yzfrac
0.70285
Strain Energy
46.21
Es Count Ss Ch2
0
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
344.162
Molecular Sasa
550.403
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8183
Shadow Ylength
9.79659
Shadow Zlength
4.96593
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
Molecular Savol
479.827
Molecule Weight
344.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.565787
Admet Solubility
-4.438
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
Herb Alias Names
nectandrin-B74683-16-2Calophyllin(+)-VerrucosinMalabaricanolCHEMBL228326DTXSID50225660Phenol, 4,4'-((2R,3R,4S,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, rel-Phenol, 4,4'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, (2alpha,3beta,4beta,5alpha)-
Minimized Energy
16.97
Molecular Volume
285.71
Molecular Weight
344.402
Num Macro Chains
0
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.295
Admet Ext Hepatotoxic
-3.77706
Admet Unknown Alog P98
0
Molecular Surface Area
358.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
9.38253
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7411
Admet Ext Ppb Applicability#Mdpvalue
0.98505
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
10.213
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.055531