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Herb: 9Ingredient: 1Target: 7Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20562
- Core Entity Id
- 26038
- Source Entity Count
- 1
- Preferred Name
- Gmeloiuran
- Name En
- Pubchem Id
- 156117
- Smiles Canonical
- CC(C)[C@H]1CC(=O)c2coc3c2[C@H]1C[C@H](C)C3=O
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- ITOFWMRNIIFZKF-IVZWLZJFSA-N
- Inchi
- InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)C1=O)C(C)C
- Cas Id
- Ob Score
- 46.3287
- Mol Logp
- 3.4443
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7620
- Polar Surface Area
- 47.2800
- Molecular Volume
- 207.8500
- Alogp
- 2.9990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gmelofuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gmelofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gmelofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gmelofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gmelofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gmelofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gmeloiuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gmeloiuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gmeloiuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gmelofuran;gmeloiuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,5abeta,6,7-Tetrahydro-7beta-methyl-5beta-isopropyl-3H-naphtho[1,8-bc]furan-3,8(4H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
70863-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
70863-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20221098
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20221098
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gmelofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
Gmelofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hibiscone C
Role
alias
Source
HERB_v2
Preferred
No
Name
Hibiscone C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gmelofurangmelofuran;gmeloiuran沉香CHEN XIANGEaglewood3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-5,5abeta,6,7-Tetrahydro-7beta-methyl-5beta-isopropyl-3H-naphtho[1,8-bc]furan-3,8(4H)-dione70863-78-4DTXSID20221098Hibiscone C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028215HBIN028216
Npass
NPC54487NPC60036
Tcmid
234808862
Tcmsp
MOL010509
Sym Map
SMIT00781SMIT01766
Tcm Id
3930
Pub Chem
156117
Tcmbank
TCMBANKIN051892TCMBANKIN060433
Etcm Ingredient
Gmelofuran
Itcmdb Generated
ITX-INGREDIENT-9F3383C3372BITX-INGREDIENT-B7995CE2453EITX-INGREDIENT-C063E33376FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.11643
Jy
2.18392
Bic
0.77413
Cic
0.59749
Phi
2.47267
Sic
0.85671
Log D
2.999
Sc 0
18
Sc 1
20
Sc 2
31
Type
Other ingredients
Alog P
2.999
Chi 0
13.0246
Chi 1
8.5029
Chi 2
8.33922
In Ch I
InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1
Mol Wt
246.306
Pmi X
135.037
Energy
45.76
Sc 3 C
9
Sc 3 P
45
Smiles
C1(=O)c2c(c(c([H])o2)C(=O)C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[H]CC1CC2C(CC(=O)C3=COC(=C23)C1=O)C(C)C
Zagreb
102
Chi 3 C
1.65263
Chi 3 P
7.31445
Chi V 0
11.0257
Chi V 1
6.69111
Chi V 2
6.03484
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
3.444300000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.165
Chi 3 Ch
0
Dipole X
0.4103
Dipole Y
-0.66952
Dipole Z
-0.10983
Iac Mean
1.32501
In Ch Ikey
ITOFWMRNIIFZKF-IVZWLZJFSA-N
Is Chiral
0
Ob Score
46.3286878546.32868846.329
Suppress
0
Tcm Name
沉香
Admet Bbb
0.027
Chi V 3 C
1.11785
Chi V 3 P
4.57371
Es Sum D O
24.209
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
47.7004
Jurs Rasa
0.73309
Jurs Rncg
0.26296
Jurs Rncs
6.25497
Jurs Rpcg
0.30137
Jurs Rpcs
2.11092
Jurs Rpsa
0.2669
Jurs Sasa
407.87
Jurs Tasa
299.009
Jurs Tpsa
108.86
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.9873
Shadow Xz
42.8023
Shadow Yz
36.1765
Shadow Nu
1.95923
Tcm Name2
CHEN XIANG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/3518.mol2
Reference
13, 1521, 2529
Chi V 3 Ch
0
Dipole Mag
0.79288
Es Sum Aa N
0
Es Sum Aa O
5.399
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6959
Kappa 2 Am
3.80544
Kappa 3 Am
1.53003
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.492
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.021
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.196
Es Sum S Ch3
6.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.03
Jurs Dpsa 3
49.5505
Jurs Fnsa 1
0.76727
Jurs Fnsa 2
-0.91416
Jurs Fnsa 3
-0.10689
Jurs Fpsa 1
0.23272
Jurs Fpsa 2
0.14584
Jurs Fpsa 3
0.0146
Jurs Pnsa 1
312.95
Jurs Pnsa 2
-372.856
Jurs Pnsa 3
-43.5941
Jurs Ppsa 1
94.9198
Jurs Ppsa 3
5.95635
Jurs Wnsa 1
127.643
Jurs Wnsa 2
-152.077
Jurs Wnsa 3
-17.7807
Jurs Wpsa 1
38.7149
Jurs Wpsa 3
2.42941
Num Pi Bonds
0
Tcm Name En
Eaglewood
Admet Psa 2 D
47.155
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.448
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.126
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.999
Admet Ext Ppb
-1.162
Drug Likeness
0.762
Es Count Aa Ch
1
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
0
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
14
Organic Count
18
Rad Of Gyration
2.25793
Shadow Xyfrac
0.63996
Shadow Xzfrac
0.66182
Shadow Yzfrac
0.6874
Strain Energy
9.61
Es Count Ss Ch2
2
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
246.126
Molecular Sasa
416.939
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2565
Shadow Ylength
9.16
Shadow Zlength
5.74536
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)C1=O)C(C)C
Molecular Savol
363.6
Molecule Weight
246.33
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46662
Admet Solubility
-4.47
Canonical Smiles
CC1CC2C(CC(=O)C3=COC(=C23)C1=O)C(C)C
Herb Alias Names
70863-78-43H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-Hibiscone CDTXSID20221098
Minimized Energy
36.15
Molecular Weight
246.130
Molecular Volume
207.85
Molecular Weight
246.3 g/mol246.302
Molecule Formula
C15H18O3
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
87.0685
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.477
Admet Ext Hepatotoxic
-2.7569
Admet Unknown Alog P98
0
Molecular Surface Area
250.88
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
3
Molecular Polar Surface Area
47.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.208
Admet Ext Ppb Applicability#Md
12.1091
Fda Maximum Daily Dose (Fdamdd)
0.432
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.5732
Admet Ext Ppb Applicability#Mdpvalue
0.073738
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
10.9216
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007928
Quantitative Estimate Of Drug Likeness（Qed）
0.762