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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6900
- Core Entity Id
- 10850
- Source Entity Count
- 1
- Preferred Name
- Furanodiene
- Name En
- Pubchem Id
- 171597
- Smiles Canonical
- C/C1=C\Cc2c(C)coc2C/C(C)=C/CC1
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- VMDXHYHOJPKFEK-IAVOFVOCSA-N
- Inchi
- InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+
- Isomeric Smiles
- C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2C
- Cas Id
- 19912-61-9
- Ob Score
- 43.1688
- Mol Logp
- 4.3594
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5870
- Polar Surface Area
- 13.1400
- Molecular Volume
- 201.6800
- Alogp
- 4.6310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5E,9Z)-3,6,10-Trimethyl-4,7,8,11-Tetrahydrocyclodeca[B]Furan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5E,9Z)-3,6,10-Trimethyl-4,7,8,11-Tetrahydrocyclodeca[B]Furan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5E,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5e,9z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5e,9z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furanodiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Furanodiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Furanodiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furanodiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Furanodiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
金粟兰;银线草;及己;平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN SU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chulan Tree;Zedoary Turmeric;Japanise Chloranthus;Serrate Chloranthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
TCMBank
Preferred
No
Name
(5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
TCMBank
Preferred
No
Name
(5E,9E)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E,9E)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9Z)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E,9Z)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5Z,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Role
alias
Source
TCMBank
Preferred
No
Name
19912-61-9
Role
alias
Source
TCMBank
Preferred
No
Name
19912-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19912-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2047
Role
alias
Source
TCMBank
Preferred
No
Name
57566-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
57566-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
57566-47-9
Role
alias
Source
TCMBank
Preferred
No
Name
7E7DKT38LE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7E7DKT38LE
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVKM
Role
alias
Source
TCMBank
Preferred
No
Name
CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (Z,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (Z,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Furanodiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furanodiene
Role
alias
Source
HERB_v2
Preferred
No
Name
Furanoelemene (furanodiene)
Role
alias
Source
HERB_v2
Preferred
No
Name
Furanoelemene (furanodiene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
G0AFT38FJ7
Role
alias
Source
HERB_v2
Preferred
No
Name
G0AFT38FJ7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7,11-tetraene, 8,12-epoxy-, (Z,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7,11-tetraene, 8,12-epoxy-, (Z,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacra-1(10),4,7,11-tetraene, 8,12-epoxy-, (Z,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6
Role
alias
Source
TCMBank
Preferred
No
Name
Isofuranodiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isofuranodiene
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-55942
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-G0AFT38FJ7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G0AFT38FJ7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33831282
Role
alias
Source
TCMBank
Preferred
No
Name
cyclodeca[b]furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E)-
Role
alias
Source
TCMBank
Preferred
No
Name
furanodiene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5E,9Z)-3,6,10-Trimethyl-4,7,8,11-Tetrahydrocyclodeca[B]Furan金粟兰;银线草;及己;平莪术JIN SU LANChulan Tree;Zedoary Turmeric;Japanise Chloranthus;Serrate Chloranthus(5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan(5E,9E)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN(5E,9Z)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURAN(5Z,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan19912-61-93,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan4CN-204757566-47-97E7DKT38LEAC1NSVKMCYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (Z,E)-Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (E,E)-Furanoelemene (furanodiene)G0AFT38FJ7Germacra-1(10),4,7,11-tetraene, 8,12-epoxy-, (Z,E)-InChI=1/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6IsofuranodieneLS-55942UNII-G0AFT38FJ7ZINC33831282cyclodeca[b]furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E)-
Cross References
Trusted external identifiers retained for this final record.
Cas
19912-61-9
Herb
HBIN011523HBIN026855
Tcmid
8013
Tcmsp
MOL000048MOL000899MOL001165MOL004269
Sym Map
SMIT02730SMIT03401SMIT15424
Tcm Id
20049
Pub Chem
171597443430275317424636458960123099117375
Tcmbank
TCMBANKIN035001TCMBANKIN039387TCMBANKIN052340
Etcm Ingredient
Furanodiene
Itcmdb Generated
ITX-INGREDIENT-A028AF273052ITX-INGREDIENT-F662B79B0C1F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32781
Jx
2.32696
Jy
2.37328
Bic
0.75183
Cic
0.67218
Phi
3.3273
Sic
0.83195
Log D
4.631
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
4.631
Chi 0
11.5436
Chi 1
7.6647
Chi 2
6.93286
In Ch I
InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6-
Mol Wt
216.324
Pmi X
127.638128.904
Cas Id
19912-61-9
Energy
41.1650.42
Sc 3 C
5
Sc 3 P
28
Smiles
C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])c(oc([H])c2C([H])([H])[H])c2C([H])([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]CC1=CCC2=C(CC(=CCC1)C)OC=C2C
Zagreb
80
37 Flag
37
Chi 3 C
1.1158
Chi 3 P
5.42096
Chi V 0
10.4687
Chi V 1
6.03656
Chi V 2
4.84097
C Count
15
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
3.25
Mol Log P
4.359420000000005
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.121
Chi 3 Ch
0
Dipole X
0.772430.86381
Dipole Y
-1.42817-1.55474
Dipole Z
-0.142830.3111
Iac Mean
1.14098
In Ch Ikey
VMDXHYHOJPKFEK-IAVOFVOCSA-NVMDXHYHOJPKFEK-RZWYOFBOSA-N
Is Chiral
0
Ob Score
43.16880243.1688023543.16945.11386145.113861345.114
Suppress
01
Tcm Name
金粟兰;银线草;及己;平莪术
Admet Bbb
1.079
Chi V 3 C
0.71314
Chi V 3 P
3.31607
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
0
Iac Total
41.0754
Jurs Rasa
0.938760.94363
Jurs Rncg
0.37356
Jurs Rncs
8.245419.04594
Jurs Rpcg
0.50798
Jurs Rpcs
1.840351.96304
Jurs Rpsa
0.056360.06123
Jurs Sasa
391.607395.441
Jurs Tasa
369.535371.226
Jurs Tpsa
22.072124.215
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.338261.437
Shadow Xz
34.628634.9205
Shadow Yz
39.026240.9675
Shadow Nu
1.73711.77757
Tcm Name2
JIN SU LAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3174.mol2/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/furanodiene.mol2
Reference
6, 660, 4150
Chi V 3 Ch
0
Dipole Mag
1.653211.78431
Es Sum Aa N
0
Es Sum Aa O
5.654
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
11.2515
Kappa 2 Am
4.73153
Kappa 3 Am
2.67384
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.887
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.818
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.68
Es Sum Dss C
2.905
Es Sum S Ch3
6.554
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.115-264.051
Jurs Dpsa 3
22.663523.1954
Jurs Fnsa 1
0.833860.83594
Jurs Fnsa 2
-0.71769-0.71948
Jurs Fnsa 3
-0.05174-0.05246
Jurs Fpsa 1
0.164050.16613
Jurs Fpsa 2
0.021440.02171
Jurs Fpsa 3
0.006130.0062
Jurs Pnsa 1
327.361329.746
Jurs Pnsa 2
-281.75-283.803
Jurs Pnsa 3
-20.2611-20.7422
Jurs Ppsa 1
64.24665.6951
Jurs Ppsa 3
2.402362.45321
Jurs Wnsa 1
128.197130.395
Jurs Wnsa 2
-110.335-112.227
Jurs Wnsa 3
-7.93441-8.20232
Jurs Wpsa 1
25.159225.9785
Jurs Wpsa 3
0.940780.9701
Num Pi Bonds
0
Tcm Name En
Chulan Tree;Zedoary Turmeric;Japanise Chloranthus;Serrate Chloranthus
Admet Psa 2 D
12.554
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
4.332
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.631
Admet Ext Ppb
3.92756
Drug Likeness
0.587
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
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
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
16
Rad Of Gyration
2.170022.19781
Shadow Xyfrac
0.635470.66834
Shadow Xzfrac
0.649620.66962
Shadow Yzfrac
0.638360.66089
Strain Energy
13.599.6
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.151
Molecular Sasa
440.634
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
8.818038.99857
Shadow Ylength
10.376810.4246
Shadow Zlength
5.864475.97365
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2CC/C/1=C\CC2=C(C/C(=C\CC1)/C)OC=C2C
Molecular Savol
381.704
Molecule Weight
216.35
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.17711
Admet Solubility
-5.546
Canonical Smiles
CC1=CCC2=C(CC(=CCC1)C)OC=C2C
Herb Alias Names
FuranodieneIsofuranodieneG0AFT38FJ719912-61-9Germacra-1(10),4,7,11-tetraene, 8,12-epoxy-, (Z,E)-(5E,9Z)-4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYLCYCLODECA(B)FURANCyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-CYCLODECA(B)FURAN, 4,7,8,11-TETRAHYDRO-3,6,10-TRIMETHYL-, (Z,E)-UNII-G0AFT38FJ7
Minimized Energy
31.5636.83
Molecular Weight
216.150
Molecular Volume
201.68
Molecular Weight
216.319216.32
Molecule Formula
C15H20O|C20H22O6
Num Macro Chains
0
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3401.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.947
Admet Ext Hepatotoxic
-5.12904
Admet Unknown Alog P98
0
Molecular Surface Area
255.77
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
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
12.3371
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.1688
Admet Ext Ppb Applicability#Mdpvalue
0.041744
Molecular Fractional Polar Surface Area
0.051
Admet Ext Hepatotoxic Applicability#Md
14.335
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.587