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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26842
- Core Entity Id
- 33027
- Source Entity Count
- 1
- Preferred Name
- Murpaniculol
- Name En
- Pubchem Id
- 76764423
- Smiles Canonical
- CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- QPXQLCIYAJVXPH-CQSZACIVSA-N
- Inchi
- InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3/t14-/m1/s1
- Isomeric Smiles
- CC(C)C(=O)[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0601
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8650
- Polar Surface Area
- 72.8300
- Molecular Volume
- 225.0000
- Alogp
- 2.1250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(±)-Murpaniculol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(±)-Murpaniculol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(±)-Murpaniculol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Murpaniculol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murpaniculol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Murranganon
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
murranganon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-murranganone
Role
alias
Source
TCMBank
Preferred
No
Name
(±)-murpaniculol
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3426684
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-Murpaniculol九里香JIU LI XIANGCommon JasminorangeMurranganon小叶九里香XIAO YE JIU LI XIANGLittleleaf Common Jasminorange(+)-murranganoneCHEMBL3426684
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035977HBIN035978HBIN035985HBIN035986
Npass
NPC229916
Tcmid
15093150982546331712
Sym Map
SMIT20039SMIT25536
Pub Chem
767644235319956
Tcmbank
TCMBANKIN009819TCMBANKIN028779TCMBANKIN059128
Etcm Ingredient
(±)-Murpaniculol
Itcmdb Generated
ITX-INGREDIENT-1F7263203FB6ITX-INGREDIENT-3D7AF8AC74A6ITX-INGREDIENT-7DBCAAC53815ITX-INGREDIENT-6AABE4F4E082ITX-INGREDIENT-A222AF9C73EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.4814
Jy
2.61241
Bic
0.79585
Cic
0.53774
Phi
4.13058
Sic
0.87557
Log D
2.125
Sc 0
20
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.125
Chi 0
14.8614
Chi 1
9.45159
Chi 2
8.62743
In Ch I
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3/t14-/m1/s1
Mol Wt
276.288
Pmi X
147.854
Energy
30
Sc 3 C
8
Sc 3 P
40
Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Oc1([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(O[H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])c(OC([H])([H])[H])c1[H]
Zagreb
102
Chi 3 C
1.58743
Chi 3 P
7.26966
Chi V 0
11.5443
Chi V 1
6.27916
Chi V 2
4.81388
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.4425
Mol Log P
2.0601
Sc 3 Ch
0
Version
v2
Alog P Mr
73.485
Chi 3 Ch
0
Dipole X
2.82829
Dipole Y
2.53483
Dipole Z
-1.7314
Iac Mean
1.44178
In Ch Ikey
QPXQLCIYAJVXPH-CQSZACIVSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.657
Chi V 3 C
0.73483
Chi V 3 P
3.12005
Es Sum D O
23.402
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
4
Hbd Count
1
Iac Total
51.9043
Jurs Rasa
0.74
Jurs Rncg
0.21155
Jurs Rncs
5.57614
Jurs Rpcg
0.31873
Jurs Rpcs
3.00231
Jurs Rpsa
0.25999
Jurs Sasa
444.211
Jurs Tasa
328.717
Jurs Tpsa
115.494
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
76.8086
Shadow Xz
40.0098
Shadow Yz
32.5741
Shadow Nu
2.74415
Tcm Name2
JIU LI XIANG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2007_3d_all/15101.mol2
Reference
1336
Chi V 3 Ch
0
Dipole Mag
4.174
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
10.268
Es Sum Ss O
10.308
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5862
Kappa 2 Am
5.66367
Kappa 3 Am
2.72619
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.334
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.309
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.866
Es Sum Dss C
-0.904
Es Sum S Ch3
4.816
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.965
Jurs Dpsa 3
50.4747
Jurs Fnsa 1
0.67104
Jurs Fnsa 2
-1.20638
Jurs Fnsa 3
-0.09392
Jurs Fpsa 1
0.32895
Jurs Fpsa 2
0.29977
Jurs Fpsa 3
0.01971
Jurs Pnsa 1
298.088
Jurs Pnsa 2
-535.885
Jurs Pnsa 3
-41.7189
Jurs Ppsa 1
146.123
Jurs Ppsa 3
8.75584
Jurs Wnsa 1
132.414
Jurs Wnsa 2
-238.046
Jurs Wnsa 3
-18.532
Jurs Wpsa 1
64.9096
Jurs Wpsa 3
3.88944
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
73.277
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.737
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.125
Admet Ext Ppb
0.137939
Drug Likeness
0.865
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
3
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
16
Num Ring Bonds
11
Organic Count
20
Rad Of Gyration
2.77592
Shadow Xyfrac
0.61606
Shadow Xzfrac
0.71879
Shadow Yzfrac
0.71696
Strain Energy
25.35
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
276.1
Molecular Sasa
459.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3591
Shadow Ylength
10.0878
Shadow Zlength
4.50377
Admet Bbb Level
3
Isomeric Smiles
CC(C)C(=O)[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O
Molecular Savol
405.148
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04603
Admet Solubility
-2.946
Canonical Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O
Minimized Energy
4.65
Molecular Weight
276.100
Molecular Volume
225
Molecular Weight
276.285
Num Macro Chains
0
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.223
Admet Ext Hepatotoxic
-2.30828
Admet Unknown Alog P98
0
Molecular Surface Area
286.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
11.8554
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2953
Admet Ext Ppb Applicability#Mdpvalue
0.129026
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
11.6424
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000661
Quantitative Estimate Of Drug Likeness（Qed）
0.682