ITCMDBv1
IngredientID 15935

Cyclostachine a

C22H27NO3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15935
Core Entity Id
20881
Source Entity Count
1
Preferred Name
Cyclostachine a
Name En
Pubchem Id
10915205
Smiles Canonical
C1CCC2C(C1)C=CC(C2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5
Molecular Formula
C22H27NO3
Molecular Weight
353.4620
Inchikey
QXSFPRUSCMGQOM-FLTJSSMESA-N
Inchi
InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17-,18-,21+/m1/s1
Isomeric Smiles
C1CC[C@@H]2[C@H](C1)C=C[C@@H]([C@H]2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5
Cas Id
Ob Score
Mol Logp
4.1137
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.7510
Polar Surface Area
38.7700
Molecular Volume
294.9700
Alogp
3.8180

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cyclostachine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclostachine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclostachine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛穗胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO SUI HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairspike Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛穗胡椒MAO SUI HU JIAOHairspike Pepper*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022376
Npass
NPC236589
Tcmid
4535
Tcm Id
19851222904764
Pub Chem
10915205
Tcmbank
TCMBANKIN017980TCMBANKIN055577
Itcmdb Generated
ITX-INGREDIENT-80080B0B4B1D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48468
Jx
1.47571
Jy
1.52368
Bic
0.67937
Cic
1.21575
Phi
4.33395
Sic
0.74135
Log D
3.818
Sc 0
26
Sc 1
30
Sc 2
43
Alog P
3.818
Chi 0
17.5099
Chi 1
12.8097
Chi 2
11.4548
In Ch I
InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17-,18-,21+/m1/s1
Mol Wt
353.462
Pmi X
252.098
Energy
82.11
Sc 3 C
9
Sc 3 P
62
Smiles
C1CCC2C(C1)C=CC(C2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5
Zagreb
146
Chi 3 C
1.40906
Chi 3 P
10.5137
Chi V 0
15.2321
Chi V 1
10.1777
Chi V 2
8.19372
Kappa 1
18.0556
Kappa 2
7.78799
Kappa 3
3.4464
Mol Log P
4.113700000000003
Sc 3 Ch
0
Alog P Mr
101.025
Chi 3 Ch
0
Dipole X
-1.14052
Dipole Y
-5.92948
Dipole Z
0.19672
Iac Mean
1.36481
In Ch Ikey
QXSFPRUSCMGQOM-FLTJSSMESA-N
Is Chiral
0
Tcm Name
毛穗胡椒
Admet Bbb
0.417
Chi V 3 C
0.84319
Chi V 3 P
6.77308
Es Sum D O
13.508
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
0
Iac Total
72.3354
Jurs Rasa
0.85295
Jurs Rncg
0.17194
Jurs Rncs
4.23742
Jurs Rpcg
0.31877
Jurs Rpcs
2.54071
Jurs Rpsa
0.14704
Jurs Sasa
528.102
Jurs Tasa
450.446
Jurs Tpsa
77.6552
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
96.0002
Shadow Xz
53.7583
Shadow Yz
40.0212
Shadow Nu
2.80675
Tcm Name2
MAO SUI HU JIAO
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1852.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
6.04137
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
0
Es Sum Ss O
11.057
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5183
Kappa 2 Am
6.82167
Kappa 3 Am
2.92818
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.204
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.812
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.703
Es Sum Dss C
0.381
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.12
Jurs Dpsa 1
-267.253
Jurs Dpsa 3
48.3517
Jurs Fnsa 1
0.75303
Jurs Fnsa 2
-1.38374
Jurs Fnsa 3
-0.06894
Jurs Fpsa 1
0.24696
Jurs Fpsa 2
0.16934
Jurs Fpsa 3
0.02262
Jurs Pnsa 1
397.677
Jurs Pnsa 2
-730.753
Jurs Pnsa 3
-36.4049
Jurs Ppsa 1
130.424
Jurs Ppsa 3
11.9468
Jurs Wnsa 1
210.014
Jurs Wnsa 2
-385.912
Jurs Wnsa 3
-19.2255
Jurs Wpsa 1
68.8772
Jurs Wpsa 3
6.3091
Num Pi Bonds
0
Tcm Name En
Hairspike Pepper*
Admet Psa 2 D
38.513
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
9.43
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.28
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.819
Admet Ext Ppb
4.42329
Drug Likeness
0.751
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
26
Organic Count
26
Rad Of Gyration
3.38127
Shadow Xyfrac
0.59871
Shadow Xzfrac
0.7329
Shadow Yzfrac
0.70054
Strain Energy
29.39
Es Count Ss Ch2
9
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
353.199
Molecular Sasa
572.402
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3483
Shadow Ylength
11.1752
Shadow Zlength
5.11206
Admet Bbb Level
1
Isomeric Smiles
C1CC[C@@H]2[C@H](C1)C=C[C@@H]([C@H]2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5
Molecular Savol
496.78
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.61966
Admet Solubility
-5.488
Canonical Smiles
C1CCC2C(C1)C=CC(C2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5
Minimized Energy
52.72
Molecular Volume
294.97
Molecular Weight
0
Num Macro Chains
0
Molecular Formula
C22H27NO3
Molecular Formula
C22H27NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.682
Admet Ext Hepatotoxic
-4.1873
Admet Unknown Alog P98
0
Molecular Surface Area
339.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.088
Admet Ext Ppb Applicability#Md
11.3808
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5928
Admet Ext Ppb Applicability#Mdpvalue
0.298984
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
10.7578
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013011