Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26609
- Core Entity Id
- 32766
- Source Entity Count
- 1
- Preferred Name
- Monotropein
- Name En
- Pubchem Id
- 73466
- Smiles Canonical
- O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO
- Molecular Formula
- C16H22O11
- Molecular Weight
- 390.3410
- Inchikey
- HPWWQPXTUDMRBI-NJPMDSMTSA-N
- Inchi
- InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
- Isomeric Smiles
- C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O
- Cas Id
- 5945-50-6
- Ob Score
- 2.5270
- Mol Logp
- -3.3467
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2330
- Polar Surface Area
- 186.3600
- Molecular Volume
- 280.5700
- Alogp
- -3.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monotropein_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Monotropein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monotropein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monotropein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monotropein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monotropein_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monotropein_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monotropein_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
monotropein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
monotropein_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morinda officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,7R,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
0Y61M84O2T
Role
alias
Source
HERB_v2
Preferred
No
Name
0Y61M84O2T
Role
alias
Source
itcmdb_public
Preferred
No
Name
5945-50-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5945-50-6
Role
alias
Source
TCMBank
Preferred
No
Name
5945-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C09788
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6988
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6988
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7beta,7aalpha))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01020113
Role
alias
Source
TCMBank
Preferred
No
Name
Monotropein (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Monotropeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monotropeine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 291303
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 291303
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 88926
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 88926
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-291303
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-88926
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0Y61M84O2T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0Y61M84O2T
Role
alias
Source
itcmdb_public
Preferred
No
Name
monotropein
Role
alias
Source
TCMBank
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
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Monotropein_Qt巴戟天Morinda officinalis(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid(1S,4aS,7R,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid0Y61M84O2T5945-50-6C09788CHEBI:6988Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7beta,7aalpha))- (9CI)LMPR01020113Monotropein (8CI)MonotropeineNSC 291303NSC 88926NSC-291303NSC-88926UNII-0Y61M84O2T13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
5945-50-6
Herb
HBIN035695HBIN035696
Tcmid
14925
Tcmsp
MOL009553MOL009554
Sym Map
SMIT10670SMIT10671SMIT16756
Tcm Id
19343203852038620387233552571
Pub Chem
7346691798596
Tcmbank
TCMBANKIN024073TCMBANKIN042513
Etcm Ingredient
Monotropein
Itcmdb Generated
ITX-INGREDIENT-8BA4B21E311D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82823
Jx
1.73745
Jy
1.87764
Bic
0.76564
Cic
0.92665
Phi
5.79519
Sic
0.80511
Log D
-4.6
Sc 0
27
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
-3.201
Chi 0
19.9304
Chi 1
12.7294
Chi 2
11.9584
In Ch I
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
Mol Wt
390.3410000000001
Pmi X
274.799
Cas Id
5945-50-6
Energy
31.92
Sc 3 C
14
Sc 3 P
62
Smiles
[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)OC([H])=C(C(O[H])=O)[C@@]([H])(C([H])=C([H])[C@]3(O[H])C([H])([H])O[H])[C@]13[H]
Zagreb
146
37 Flag
37
Chi 3 C
2.58166
Chi 3 P
10.7886
Chi V 0
14.0285
Chi V 1
8.30577
Chi V 2
6.7762
C Count
16
Kappa 1
21.7027
Kappa 2
8.39359
Kappa 3
3.89594
Mol Log P
-3.346699999999997
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.748
Chi 3 Ch
0
Dipole X
6.35967
Dipole Y
2.18859
Dipole Z
-0.45266
Iac Mean
1.52978
In Ch Ikey
HPWWQPXTUDMRBI-NJPMDSMTSA-N
Is Chiral
0
Ob Score
2.5272.5270392.52703932343.45643.45602543.45602519
Suppress
01
Tcm Name
巴戟天
Chi V 3 C
1.16192
Chi V 3 P
5.15468
Es Sum D O
11.385
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
5
Iac Total
74.9595
Jurs Rasa
0.36501
Jurs Rncg
0.09756
Jurs Rncs
4.82975
Jurs Rpcg
0.18423
Jurs Rpcs
1.60194
Jurs Rpsa
0.63498
Jurs Sasa
545.893
Jurs Tasa
199.259
Jurs Tpsa
346.634
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
95.0827
Shadow Xz
51.25
Shadow Yz
39.4674
Shadow Nu
2.5776
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/巴戟天/Structure/monotropein.mol2
Chi V 3 Ch
0
Dipole Mag
6.74094
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
68.42
Es Sum Ss O
16.024
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4834
Kappa 2 Am
7.63888
Kappa 3 Am
3.47092
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.593
Es Sum Dss C
-1.433
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
-231.909
Jurs Dpsa 3
141.049
Jurs Fnsa 1
0.71241
Jurs Fnsa 2
-2.87358
Jurs Fnsa 3
-0.22976
Jurs Fpsa 1
0.28758
Jurs Fpsa 2
0.45044
Jurs Fpsa 3
0.02863
Jurs Pnsa 1
388.901
Jurs Pnsa 2
-1568.66
Jurs Pnsa 3
-125.419
Jurs Ppsa 1
156.992
Jurs Ppsa 3
15.6295
Jurs Wnsa 1
212.298
Jurs Wnsa 2
-856.322
Jurs Wnsa 3
-68.4654
Jurs Wpsa 1
85.7009
Jurs Wpsa 3
8.53206
Num Pi Bonds
0
Tcm Name En
Morinda officinalis
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
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
-1.4
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.994
Es Sum Sss Nh
0
Es Sum Ssss C
-1.849
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-3.201
Admet Ext Ppb
-18.5182
Drug Likeness
0.233
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
3
Es Count Dss C
2
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.39955
Shadow Xyfrac
0.61237
Shadow Xzfrac
0.64285
Shadow Yzfrac
0.65519
Strain Energy
13.79
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
390.116
Molecular Sasa
528.094
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.335
Shadow Ylength
10.8315
Shadow Zlength
5.56136
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O
Molecular Savol
462.495
Molecule Weight
228.22390.38
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.10549
Admet Solubility
-0.238
Canonical Smiles
C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O
Herb Alias Names
5945-50-6MonotropeineUNII-0Y61M84O2T0Y61M84O2TNSC 88926NSC 291303CHEBI:6988NSC-88926NSC-291303
Minimized Energy
18.13
Molecular Weight
390.120
Molecular Volume
280.57
Molecular Weight
390.339390.34
Molecule Formula
C16H22O11
Num Macro Chains
0
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10670.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.483
Admet Ext Hepatotoxic
-8.39645
Admet Unknown Alog P98
0
Molecular Surface Area
357.81
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
0.587
Admet Ext Ppb Applicability#Md
15.5321
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5499
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.52
Admet Ext Hepatotoxic Applicability#Md
11.6218
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000714
Quantitative Estimate Of Drug Likeness（Qed）
0.233