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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25435
- Core Entity Id
- 31466
- Source Entity Count
- 1
- Preferred Name
- Magnograndiolide
- Name En
- Pubchem Id
- 5319198
- Smiles Canonical
- CC1(CCC2C(C3C1CCC3(C)O)OC(=O)C2=C)O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- VHFXPBHLQOPQHJ-ABBQYLIMSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C2=C)O
- Cas Id
- 92618-98-9
- Ob Score
- 63.7089
- Mol Logp
- 1.4062
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5140
- Polar Surface Area
- 66.7600
- Molecular Volume
- 224.3200
- Alogp
- 1.1790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnograndiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnograndiolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Magnograndiolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnograndiolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Magnograndiolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3as,6r,6ar,9r,9as,9bs)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3as,6r,6ar,9r,9as,9bs)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
92618-98-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXRC
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2206436
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2206436
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2206436
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18334098
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18334098
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18334098
Role
alias
Source
itcmdb_public
Preferred
No
Name
magnograndiolide
Role
alias
Source
TCMBank
Preferred
No
Name
荷花玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE HUA YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Southern Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one(3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one92618-98-9AC1NSXRCCHEMBL2206436SCHEMBL18334098荷花玉兰HE HUA YU LANSouthern Magnolia
Cross References
Trusted external identifiers retained for this final record.
Cas
92618-98-9
Herb
HBIN034220
Npass
NPC79549
Tcmid
13368
Tcmsp
MOL000622
Sym Map
SMIT03177SMIT16410
Pub Chem
5319198
Tcmbank
TCMBANKIN032286TCMBANKIN053487
Etcm Ingredient
Magnograndiolide
Itcmdb Generated
ITX-INGREDIENT-C77F6C1242CAITX-INGREDIENT-F00C6F879D61
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30055
Jx
1.98218
Jy
2.05469
Bic
0.72963
Cic
0.94736
Phi
2.72764
Sic
0.77698
Log D
1.179
Sc 0
19
Sc 1
21
Sc 2
35
Alog P
1.179
Chi 0
13.9996
Chi 1
8.73881
Chi 2
9.5866
In Ch I
InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1
Mol Wt
266.3369999999999
Pmi X
141.008
Cas Id
92618-98-9
Energy
66.78
Sc 3 C
14
Sc 3 P
48
Smiles
CC1(CCC2C(C3C1CCC3(C)O)OC(=O)C2=C)O
Zagreb
112
Chi 3 C
3.01534
Chi 3 P
7.78939
Chi V 0
11.5559
Chi V 1
7.08434
Chi V 2
6.92562
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
2
Mol Log P
1.4062
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.756
Chi 3 Ch
0
Dipole X
3.75626
Dipole Y
5.47501
Dipole Z
1.00525
Iac Mean
1.34021
In Ch Ikey
VHFXPBHLQOPQHJ-ABBQYLIMSA-N
Is Chiral
0
Ob Score
63.70888463.7088843663.709
Suppress
1
Tcm Name
荷花玉兰
Admet Bbb
-0.863
Chi V 3 C
1.71947
Chi V 3 P
5.57677
Es Sum D O
11.747
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
2
Hbd Count
0
Iac Total
54.9488
Jurs Rasa
0.65183
Jurs Rncg
0.23678
Jurs Rncs
9.23489
Jurs Rpcg
0.51324
Jurs Rpcs
4.7106
Jurs Rpsa
0.34816
Jurs Sasa
411.661
Jurs Tasa
268.336
Jurs Tpsa
143.325
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
63.1338
Shadow Xz
39.2726
Shadow Yz
40.0151
Shadow Nu
1.71745
Tcm Name2
HE HUA YU LAN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5110.mol2
Reference
1226
Chi V 3 Ch
0
Dipole Mag
6.71534
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
21.317
Es Sum Ss O
5.49
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2813
Kappa 2 Am
3.90213
Kappa 3 Am
1.80747
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.833
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.168
Es Sum S Ch3
3.641
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.864
Jurs Dpsa 3
59.7859
Jurs Fnsa 1
0.92372
Jurs Fnsa 2
-1.52089
Jurs Fnsa 3
-0.13714
Jurs Fpsa 1
0.07627
Jurs Fpsa 2
0.04289
Jurs Fpsa 3
0.00809
Jurs Pnsa 1
380.262
Jurs Pnsa 2
-626.089
Jurs Pnsa 3
-56.4519
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
3.33405
Jurs Wnsa 1
156.539
Jurs Wnsa 2
-257.736
Jurs Wnsa 3
-23.239
Jurs Wpsa 1
12.9255
Jurs Wpsa 3
1.3725
Num Pi Bonds
0
Tcm Name En
Southern Magnolia
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.746
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.594
Es Sum Sss Nh
0
Es Sum Ssss C
-1.686
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.179
Admet Ext Ppb
-2.55647
Drug Likeness
0.514
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.21186
Shadow Xyfrac
0.68499
Shadow Xzfrac
0.66666
Shadow Yzfrac
0.74565
Strain Energy
13.07
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
266.152
Molecular Sasa
417.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0585
Shadow Ylength
9.16305
Shadow Zlength
5.85662
Admet Bbb Level
3
Isomeric Smiles
C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C2=C)O
Molecular Savol
359.622
Molecule Weight
266.37
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.83625
Admet Solubility
-2.241
Canonical Smiles
CC1(CCC2C(C3C1CCC3(C)O)OC(=O)C2=C)O
Herb Alias Names
CHEMBL2206436SCHEMBL18334098(3as,6r,6ar,9r,9as,9bs)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Minimized Energy
53.71
Molecular Weight
266.150
Molecular Volume
224.32
Molecular Weight
266.33
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3177.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.114
Admet Ext Hepatotoxic
-3.0169
Admet Unknown Alog P98
0
Molecular Surface Area
273.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
10.5042
Fda Maximum Daily Dose (Fdamdd)
0.388
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.57636
Admet Ext Ppb Applicability#Mdpvalue
0.733583
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
9.88418
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.556511
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.114745
Quantitative Estimate Of Drug Likeness（Qed）
0.514