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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16682
- Core Entity Id
- 21713
- Source Entity Count
- 1
- Preferred Name
- Dendrolasin
- Name En
- Pubchem Id
- 5316534
- Smiles Canonical
- CC(=CCCC(=CCCC1=COC=C1)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- LZBXPXAOYQVZEC-RIYZIHGNSA-N
- Inchi
- InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+
- Isomeric Smiles
- CC(=CCC/C(=C/CCC1=COC=C1)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9049
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6190
- Polar Surface Area
- 13.1400
- Molecular Volume
- 203.7400
- Alogp
- 5.0730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dendrolasin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dendrolasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dendrolasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dendrolasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dendrolasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-(4,8-dimethyl-3,7-nonadienyl)-furan
Role
alias
Source
TCMBank
Preferred
No
Name
23262-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
23262-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
23262-34-2
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)-(E)-Furan
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)-Furan
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)furan, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)furan, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4,8-Dimethyl-3,7-nonadienyl)furan, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3E)-4,8-Dimethyl-3,7-nonadienyl]furan
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]furan
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUDB
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015905136
Role
alias
Source
TCMBank
Preferred
No
Name
C16779
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80721
Role
alias
Source
TCMBank
Preferred
No
Name
Denderalasin
Role
alias
Source
TCMBank
Preferred
No
Name
Denderalasin
Role
alias
Source
HERB_v2
Preferred
No
Name
Denderalasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dendrasaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Dendrasaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dendrasaline
Role
alias
Source
TCMBank
Preferred
No
Name
Dendrolasin
Role
alias
Source
TCMBank
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
I14-21952
Role
alias
Source
TCMBank
Preferred
No
Name
I14-23360
Role
alias
Source
TCMBank
Preferred
No
Name
LZBXPXAOYQVZEC-RIYZIHGNSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11886113
Role
alias
Source
TCMBank
Preferred
No
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanda lwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(e)-3-(4,8-dimethyl-3,7-nonadienyl)-furan23262-34-23-(4,8-Dimethyl-3,7-nonadienyl)-(E)-Furan3-(4,8-Dimethyl-3,7-nonadienyl)-Furan3-(4,8-Dimethyl-3,7-nonadienyl)furan3-(4,8-Dimethyl-3,7-nonadienyl)furan, 9CI3-[(3E)-4,8-Dimethyl-3,7-nonadienyl]furan3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]furan3-[(3E)-4,8-dimethylnona-3,7-dienyl]furanAC1NSUDBAKOS015905136C16779CHEBI:80721DenderalasinDendrasalineFuran, 3-(4,8-dimethyl-3,7-nonadienyl)-Furan, 3-(4,8-dimethyl-3,7-nonadienyl)-, (E)-I14-21952I14-23360LZBXPXAOYQVZEC-RIYZIHGNSA-NSCHEMBL11886113檀香TAN XIANGSanda lwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023291
Npass
NPC155129
Tcmid
5114
Sym Map
SMIT14986
Tcm Id
5031
Pub Chem
5316534
Tcmbank
TCMBANKIN022040TCMBANKIN055666
Etcm Ingredient
Dendrolasin
Itcmdb Generated
ITX-INGREDIENT-E21052115ED3ITX-INGREDIENT-B2EC0A2E4081
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.07781
Jx
2.17952
Jy
2.2164
Bic
0.70631
Cic
0.92218
Phi
5.69461
Sic
0.76945
Log D
5.073
Sc 0
16
Sc 1
16
Sc 2
19
Type
Other ingredients
Alog P
5.073
Chi 0
11.8031
Chi 1
7.68154
Chi 2
6.5113
In Ch I
InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+
Mol Wt
218.34
Pmi X
23.4179
Energy
20.58
Sc 3 C
3
Sc 3 P
19
Smiles
CC(=CCCC(=CCCC1=COC=C1)C)C
Zagreb
70
Chi 3 C
0.90104
Chi 3 P
4.26243
Chi V 0
10.6234
Chi V 1
5.98304
Chi V 2
4.5409
Kappa 1
14.0625
Kappa 2
8.14404
Kappa 3
7.05817
Mol Log P
4.904900000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.217
Chi 3 Ch
0
Dipole X
-3.47938
Dipole Y
1.62574
Dipole Z
-0.00013
Iac Mean
1.12395
In Ch Ikey
LZBXPXAOYQVZEC-RIYZIHGNSA-N
Is Chiral
0
Suppress
0
Tcm Name
檀香
Admet Bbb
1.215
Chi V 3 C
0.61065
Chi V 3 P
2.59717
Es Sum D O
0
Es Sum T N
0
E Adj Equ
155.115
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.94181
Jurs Rncg
0.34095
Jurs Rncs
8.91386
Jurs Rpcg
0.51559
Jurs Rpcs
15.5662
Jurs Rpsa
0.05818
Jurs Sasa
449.298
Jurs Tasa
423.154
Jurs Tpsa
26.1437
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
71.7085
Shadow Xz
48.1487
Shadow Yz
16.0272
Shadow Nu
4.92893
Tcm Name2
TAN XIANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2149.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.84045
Es Sum Aa N
0
Es Sum Aa O
5.034
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
12.8278
Kappa 2 Am
7.10287
Kappa 3 Am
6.07047
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
5.596
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.285
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.638
Es Sum Dss C
2.895
Es Sum S Ch3
6.517
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.967
Jurs Dpsa 3
27.7562
Jurs Fnsa 1
0.83604
Jurs Fnsa 2
-0.79814
Jurs Fnsa 3
-0.05414
Jurs Fpsa 1
0.16395
Jurs Fpsa 2
0.01537
Jurs Fpsa 3
0.00764
Jurs Pnsa 1
375.632
Jurs Pnsa 2
-358.6
Jurs Pnsa 3
-24.3212
Jurs Ppsa 1
73.6655
Jurs Ppsa 3
3.43502
Jurs Wnsa 1
168.771
Jurs Wnsa 2
-161.118
Jurs Wnsa 3
-10.9275
Jurs Wpsa 1
33.0977
Jurs Wpsa 3
1.54334
Num Pi Bonds
0
Tcm Name En
Sanda lwood
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
4.531
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
5.073
Admet Ext Ppb
2.21869
Drug Likeness
0.619
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
22
Num Ring Bonds
5
Organic Count
16
Rad Of Gyration
3.92043
Shadow Xyfrac
0.70276
Shadow Xzfrac
0.84457
Shadow Yzfrac
0.77419
Strain Energy
5.34
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
218.167
Molecular Sasa
465.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7629
Shadow Ylength
6.0871
Shadow Zlength
3.40091
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CCC1=COC=C1)/C)C
Molecular Savol
401.658
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20975
Admet Solubility
-5.058
Canonical Smiles
CC(=CCCC(=CCCC1=COC=C1)C)C
Herb Alias Names
Denderalasin23262-34-2Dendrasaline3-(4,8-Dimethyl-3,7-nonadienyl)furanFuran, 3-(4,8-dimethyl-3,7-nonadienyl)-, (E)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan3-(4,8-Dimethyl-3,7-nonadienyl)-FuranFuran, 3-(4,8-dimethyl-3,7-nonadienyl)-3-(4,8-Dimethyl-3,7-nonadienyl)furan, 9CI
Minimized Energy
15.24
Molecular Weight
218.170
Molecular Volume
203.74
Molecular Weight
218.33 g/mol
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
6
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.149
Admet Ext Hepatotoxic
-8.58252
Admet Unknown Alog P98
0
Molecular Surface Area
274.84
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
0.071
Admet Ext Ppb Applicability#Md
11.33
Fda Maximum Daily Dose (Fdamdd)
0.118
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0877
Admet Ext Ppb Applicability#Mdpvalue
0.322077
Molecular Fractional Polar Surface Area
0.047
Admet Ext Hepatotoxic Applicability#Md
13.3541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000021
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.619