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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31785
- Core Entity Id
- 38520
- Source Entity Count
- 1
- Preferred Name
- Reynosin
- Name En
- Pubchem Id
- 482788
- Smiles Canonical
- C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- FKBUODICGDOIGB-PFFFPCNUSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C
- Cas Id
- 28254-53-7
- Ob Score
- 40.3680
- Mol Logp
- 2.2114
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- 46.5300
- Molecular Volume
- 209.5700
- Alogp
- 1.9360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naphthol[1,2-B]Furan-2(3H)-One,Decahydro-6-Hydroxy-5A-Methyl-3,9-Bis(Methylene)-,[3As-(3Aalpha,5Abeta,6Beta,9Aalpha,9Bbeta)]
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Naphthol[1,2-B]Furan-2(3H)-One,Decahydro-6-Hydroxy-5A-Methyl-3,9-Bis(Methylene)-,[3As-(3Aalpha,5Abeta,6Beta,9Aalpha,9Bbeta)]
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naphthol[1,2-b]furan-2(3H)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naphthol[1,2-b]furan-2(3h)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naphthol[1,2-b]furan-2(3h)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reynosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reynosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Reynosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reynosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reynosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
木香;云南含笑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG;YUN NAN HAN XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot);Yunnan Michelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-reynosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-reynosin
Role
alias
Source
HERB_v2
Preferred
No
Name
28254-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
28254-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:540787
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:540787
Role
alias
Source
itcmdb_public
Preferred
No
Name
N26569L9V4
Role
alias
Source
itcmdb_public
Preferred
No
Name
N26569L9V4
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 155623
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 155623
Role
alias
Source
itcmdb_public
Preferred
No
Name
REINOSIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
REINOSIN
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N26569L9V4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N26569L9V4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Naphthol[1,2-B]Furan-2(3H)-One,Decahydro-6-Hydroxy-5A-Methyl-3,9-Bis(Methylene)-,[3As-(3Aalpha,5Abeta,6Beta,9Aalpha,9Bbeta)]刘寄奴木香;云南含笑MU XIANG;YUN NAN HAN XIAOCommon Aucklandia (Costustoot);Yunnan MicheliaHerba Artemisiae Anomalae(+)-reynosin28254-53-7CHEBI:540787N26569L9V4NSC 155623REINOSINUNII-N26569L9V48.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
28254-53-7
Herb
HBIN036327HBIN042148
Npass
NPC143102NPC85698
Tcmid
18658
Tcmsp
MOL010842
Sym Map
SMIT11823SMIT17440
Tcm Id
18778
Pub Chem
482788
Tcmbank
TCMBANKIN011016TCMBANKIN054378TCMBANKIN060108
Etcm Ingredient
Reynosin
Itcmdb Generated
ITX-INGREDIENT-51CFA387FA91ITX-INGREDIENT-8DED103A1558ITX-INGREDIENT-D0F3B426AE71ITX-INGREDIENT-F7A786F515BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.572623.68354
Jx
1.955392.03514
Jy
2.014992.12621
Bic
0.728080.8143
Cic
0.486380.8868
Phi
2.545953.49553
Sic
0.801130.88335
Log D
1.9362.33
Sc 0
1822
Sc 1
2024
Sc 2
3237
Type
Other ingredients
Alog P
1.9362.33
Chi 0
13.07716.1793
Chi 1
10.30748.44821
Chi 2
10.26098.42576
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
Mol Wt
248.3219999999999
Pmi X
217.77788.511
Cas Id
28254-53-7
Energy
29.3549.94
Sc 3 C
11
Sc 3 P
4752
Smiles
C1(C([H])([H])[H])=C([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]13[H]C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(=C([H])[H])C1([H])[H]CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C
Zagreb
104122
37 Flag
37
Chi 3 C
1.929132.17959
Chi 3 P
7.799768.28964
Chi V 0
10.815812.8422
Chi V 1
6.704227.30075
Chi V 2
6.197236.23654
C Count
17
Kappa 1
13.00516.8438
Kappa 2
4.256.13586
Kappa 3
1.738342.81065
Mol Log P
2.2114
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.63579.316
Chi 3 Ch
0
Dipole X
-0.24502-5.61554
Dipole Y
-2.591831.21588
Dipole Z
-0.767350.76503
Iac Mean
1.30591.41804
In Ch Ikey
FKBUODICGDOIGB-PFFFPCNUSA-N
Is Chiral
0
Ob Score
40.36840.36825740.36825718
Suppress
0
Tcm Name
刘寄奴木香;云南含笑
Admet Bbb
-0.178-0.659
Chi V 3 C
1.055951.35187
Chi V 3 P
4.700985.32244
Es Sum D O
11.69335.628
Es Sum T N
0
E Adj Equ
253.724318.662
E Adj Mag
384459.5
Hba Count
25
Hbd Count
01
Iac Total
49.624456.722
Jurs Rasa
0.680390.72063
Jurs Rncg
0.177930.27706
Jurs Rncs
1.258310.9247
Jurs Rpcg
0.279270.59132
Jurs Rpcs
2.293365.71282
Jurs Rpsa
0.279360.3196
Jurs Sasa
398.169467.154
Jurs Tasa
286.933317.848
Jurs Tpsa
111.236149.305
Num Atoms
1822
Num Bonds
2024
Num Rings
3
Shadow Xy
65.20682.6958
Shadow Xz
38.909441.819
Shadow Yz
31.163536.8497
Shadow Nu
1.969182.61331
Tcm Name2
MU XIANG;YUN NAN HAN XIAO
V Adj Equ
174.706225.723
V Adj Mag
212.877268.078
Mol2 Path
/TCM_database/2003_3d_all/7300.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/reynosin.mol2
Reference
426, 5399, 4416, 4720
Chi V 3 Ch
0
Dipole Mag
2.713465.79667
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
010.329
Es Sum Ss O
10.9065.52
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.121715.0614
Kappa 2 Am
3.780595.10588
Kappa 3 Am
1.505512.24633
Num Hdonors
1
Num Chains
57
Num Rings3
0
Num Rings4
0
Num Rings5
12
Num Rings6
02
Num Rings7
01
Num Rings8
0
Es Count D O
13
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
3.8138.013
Es Sum Dds N
0
Es Sum Ds Ch
01.598
Es Sum Dss C
1.4691.809
Es Sum S Ch3
2.1085.065
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.932-307.355
Jurs Dpsa 3
52.119255.5326
Jurs Fnsa 1
0.732180.88596
Jurs Fnsa 2
-1.25509-1.28291
Jurs Fnsa 3
-0.1013-0.12049
Jurs Fpsa 1
0.114030.26781
Jurs Fpsa 2
0.055660.27691
Jurs Fpsa 3
0.010410.01758
Jurs Pnsa 1
342.043352.762
Jurs Pnsa 2
-499.737-599.314
Jurs Pnsa 3
-47.3187-47.9731
Jurs Ppsa 1
125.11145.4069
Jurs Ppsa 3
4.146118.21388
Jurs Wnsa 1
140.459159.787
Jurs Wnsa 2
-198.98-279.972
Jurs Wnsa 3
-19.1014-22.1051
Jurs Wpsa 1
18.079658.4459
Jurs Wpsa 3
1.650853.83714
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot);Yunnan MicheliaHerba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
47.04669.762
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
01
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.4113.396
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.257-1.733
Es Sum Sss Nh
0
Es Sum Ssss C
-0.1940
Es Sum Ssss N
0
Nplus O Count
35
Num H Donors
01
Admet Alog P98
1.9362.33
Admet Ext Ppb
-2.254330.106957
Drug Likeness
0.406
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
12
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
37
Es Count S Ch3
13
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
3
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
15
Organic Count
1822
Rad Of Gyration
2.248672.7958
Shadow Xyfrac
0.611460.70866
Shadow Xzfrac
0.645450.72446
Shadow Yzfrac
0.666940.71205
Strain Energy
12.558.06
Es Count Ss Ch2
14
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
248.141302.115
Molecular Sasa
409.715463.299
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.895312.2822
Shadow Ylength
11.01138.44513
Shadow Zlength
4.699845.53287
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
23
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C
Molecular Savol
354.14406.1
Molecule Weight
248.35
Num Atom Classes
1822
Num Bridge Bonds
0
Num H Acceptors
35
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45326-3.9861
Admet Solubility
-3.493-3.71
Canonical Smiles
CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C
Herb Alias Names
Reynosin28254-53-7(+)-reynosinREINOSINUNII-N26569L9V4CHEBI:540787N26569L9V4NSC 155623REYNOSIN, (+)-NSC-155623
Minimized Energy
21.2937.39
Molecular Weight
248.140
Molecular Volume
209.57246.61
Molecular Weight
248.318248.32 g/mol302.322
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3C17H18O5
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
1822
Num Explicit Bonds
2024
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
02
Molecular Polar Sasa
109.2385.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
56
Num Meso Stereo Atoms
0
Molecular Solubility
-2.597-2.883
Admet Ext Hepatotoxic
-5.56233-5.66994
Admet Unknown Alog P98
0
Molecular Surface Area
254299.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
35
Molecular Polar Surface Area
46.5369.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2070.235
Admet Ext Ppb Applicability#Md
10.743511.5167
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.962519.13482
Admet Ext Ppb Applicability#Mdpvalue
0.2414790.619683
Molecular Fractional Polar Surface Area
0.1830.232
Admet Ext Hepatotoxic Applicability#Md
10.455810.9934
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.342390.404957
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0063280.030201
Quantitative Estimate Of Drug Likeness（Qed）
0.406