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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24692
- Core Entity Id
- 30638
- Source Entity Count
- 1
- Preferred Name
- Lindestrene
- Name En
- Pubchem Id
- 12311270
- Smiles Canonical
- CC1=COC2=C1CC3C(=C)CC=CC3(C2)C
- Molecular Formula
- C15H18O
- Molecular Weight
- 214.3080
- Inchikey
- BZQURGSQMBBPRU-DZGCQCFKSA-N
- Inchi
- InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13-,15+/m0/s1
- Isomeric Smiles
- CC1=COC2=C1C[C@H]3C(=C)CC=C[C@@]3(C2)C
- Cas Id
- 2221-88-7
- Ob Score
- 32.6390
- Mol Logp
- 3.8252
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5980
- Polar Surface Area
- 13.1400
- Molecular Volume
- 190.7000
- Alogp
- 3.6640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lindestrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lindestrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lindestrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lindestrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lindestrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho(2,3-b)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho[2,3-b]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo(f)(1)benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo(f)(1)benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
2221-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2221-88-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXL4
Role
alias
Source
TCMBank
Preferred
No
Name
Eudesma-1,4(14),7,11-tetraene, 8,12-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-1,4(14),7,11-tetraene, 8,12-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-b)furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13772561
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho(2,3-b)furan(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho[2,3-b]furan(4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo(f)(1)benzofuran(8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran2221-88-7AC1NSXL4Eudesma-1,4(14),7,11-tetraene, 8,12-epoxy-Naphtho(2,3-b)furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-SCHEMBL13772561
Cross References
Trusted external identifiers retained for this final record.
Cas
2221-88-7
Herb
HBIN033315
Npass
NPC17920
Tcmid
12868
Tcmsp
MOL001144MOL001161
Sym Map
SMIT00094
Tcm Id
229422943
Pub Chem
12311270
Tcmbank
TCMBANKIN046503
Etcm Ingredient
Lindestrene
Itcmdb Generated
ITX-INGREDIENT-B5EA430EFE09
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.06338
Jy
2.09893
Bic
0.80701
Cic
0.375
Phi
1.94537
Sic
0.90625
Log D
3.664
Sc 0
16
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
3.664
Chi 0
11.3365
Chi 1
7.59997
Chi 2
7.54842
In Ch I
InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13-,15+/m0/s1
Mol Wt
214.308
Pmi X
70.5814
Cas Id
2221-88-7
Energy
33.99
Sc 3 C
9
Sc 3 P
39
Smiles
CC1=COC2=C1CC3C(=C)CC=CC3(C2)C
Zagreb
92
37 Flag
37
Chi 3 C
1.69459
Chi 3 P
6.57321
Chi V 0
10.0461
Chi V 1
6.01212
Chi V 2
5.52448
C Count
15
Kappa 1
11.1111
Kappa 2
3.75
Kappa 3
1.67521
Mol Log P
3.825220000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.335
Chi 3 Ch
0
Dipole X
-1.59994
Dipole Y
-1.30563
Dipole Z
-0.01853
Iac Mean
1.15622
In Ch Ikey
BZQURGSQMBBPRU-DZGCQCFKSA-N
Is Chiral
0
Ob Score
32.63932.63923732.63923717
Suppress
0
Admet Bbb
0.78
Chi V 3 C
1.24406
Chi V 3 P
4.30774
Es Sum D O
0
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
0
Iac Total
39.3117
Jurs Rasa
0.93717
Jurs Rncg
0.38952
Jurs Rncs
9.26542
Jurs Rpcg
0.54344
Jurs Rpcs
3.15016
Jurs Rpsa
0.06282
Jurs Sasa
378.588
Jurs Tasa
354.802
Jurs Tpsa
23.7864
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
54.0768
Shadow Xz
40.7812
Shadow Yz
34.1109
Shadow Nu
1.50868
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/lindestrene.mol2
Chi V 3 Ch
0
Dipole Mag
2.06513
Es Sum Aa N
0
Es Sum Aa O
5.672
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
9.9489
Kappa 2 Am
3.12858
Kappa 3 Am
1.3429
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.9
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.925
Es Sum Aas N
0
Es Sum D Ch2
4.248
Es Sum Dds N
0
Es Sum Ds Ch
4.631
Es Sum Dss C
1.385
Es Sum S Ch3
4.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-237.537
Jurs Dpsa 3
26.1163
Jurs Fnsa 1
0.81371
Jurs Fnsa 2
-0.67232
Jurs Fnsa 3
-0.06271
Jurs Fpsa 1
0.18628
Jurs Fpsa 2
0.02157
Jurs Fpsa 3
0.00628
Jurs Pnsa 1
308.063
Jurs Pnsa 2
-254.53
Jurs Pnsa 3
-23.7382
Jurs Ppsa 1
70.5256
Jurs Ppsa 3
2.37804
Jurs Wnsa 1
116.629
Jurs Wnsa 2
-96.3622
Jurs Wnsa 3
-8.98703
Jurs Wpsa 1
26.7002
Jurs Wpsa 3
0.90029
Num Pi Bonds
0
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
3.18
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.598
Es Sum Sss Nh
0
Es Sum Ssss C
0.228
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.664
Admet Ext Ppb
0.536736
Drug Likeness
0.598
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.14611
Shadow Xyfrac
0.70461
Shadow Xzfrac
0.62121
Shadow Yzfrac
0.67055
Strain Energy
6.04
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
214.136
Molecular Sasa
401.772
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.95197
Shadow Ylength
7.71169
Shadow Zlength
6.59646
Admet Bbb Level
0
Isomeric Smiles
CC1=COC2=C1C[C@H]3C(=C)CC=C[C@@]3(C2)C
Molecular Savol
349.934
Molecule Weight
226.39
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45715
Admet Solubility
-4.987
Canonical Smiles
CC1=COC2=C1CC3C(=C)CC=CC3(C2)C
Herb Alias Names
(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho[2,3-b]furan2221-88-7Eudesma-1,4(14),7,11-tetraene, 8,12-epoxy-Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-Naphtho[2,3-b]furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-(4aS,8aS)-3,8a-Dimethyl-5-methylene-4,4a,5,6,8a,9-hexahydronaphtho(2,3-b)furan(4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo(f)(1)benzofuran(4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuranNaphtho(2,3-b)furan, 4,4a,5,6,8a,9-hexahydro-3,8a-dimethyl-5-methylene-, (4aS,8aS)-
Minimized Energy
27.95
Molecular Weight
214.140
Molecular Volume
190.7
Molecular Weight
214.3
Molecule Formula
C15H18O
Num Macro Chains
0
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
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
-4.813
Admet Ext Hepatotoxic
-3.15557
Admet Unknown Alog P98
0
Molecular Surface Area
237.32
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
0.083
Admet Ext Ppb Applicability#Md
12.9633
Fda Maximum Daily Dose (Fdamdd)
0.583
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.6742
Admet Ext Ppb Applicability#Mdpvalue
0.006355
Molecular Fractional Polar Surface Area
0.055
Admet Ext Hepatotoxic Applicability#Md
15.8418
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.598