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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21606
- Core Entity Id
- 27201
- Source Entity Count
- 1
- Preferred Name
- Homopterocarpin
- Name En
- Pubchem Id
- 101795
- Smiles Canonical
- COc1ccc2c(c1)O[C@H]1c3ccc(OC)cc3OC[C@@H]21
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3110
- Inchikey
- VPGIGLKLCFOWDN-YOEHRIQHSA-N
- Inchi
- InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3135
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8470
- Polar Surface Area
- 36.9200
- Molecular Volume
- 225.0000
- Alogp
- 2.9080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Homopterocarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homopterocarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homopterocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
homopterocarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZI TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Burmacoast Padauk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromene
Role
alias
Source
HERB_v2
Preferred
No
Name
606-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
606-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Homopterocarpin isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homopterocarpin isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000212
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000212
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000372
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000372
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000139
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000139
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001569
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001569
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000198
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000198
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000462
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000462
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ZI TANBurmacoast Padauk(6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromene606-91-7Homopterocarpin isomerSpecPlus_000212Spectrum2_000372Spectrum3_000139Spectrum4_001569Spectrum5_000198Spectrum_000462
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029510
Tcmid
31115
Pub Chem
101795
Tcmbank
TCMBANKIN012053
Etcm Ingredient
homopterocarpin
Itcmdb Generated
ITX-INGREDIENT-7E81917ED2A9ITX-INGREDIENT-8556665BFBFD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.34469
Jx
1.67806
Jy
1.76357
Bic
0.68163
Cic
1.04761
Phi
3.04583
Sic
0.76148
Log D
2.908
Sc 0
21
Sc 1
24
Sc 2
35
Alog P
2.908
Chi 0
14.397
Chi 1
10.2964
Chi 2
9.16328
In Ch I
InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1
Mol Wt
284.311
Pmi X
65.7255
Energy
63.7
Sc 3 C
8
Sc 3 P
51
Smiles
c1(OC([H])([H])[H])c([H])c(OC([H])([H])[C@@]([H])(c(c([H])c([H])c(OC([H])([H])[H])c2[H])c2O3)[C@@]34[H])c4c([H])c1[H]
Zagreb
118
Chi 3 C
1.28591
Chi 3 P
8.54989
Chi V 0
11.9589
Chi V 1
6.95237
Chi V 2
5.26346
Kappa 1
14.5833
Kappa 2
5.89387
Kappa 3
2.49134
Mol Log P
3.313500000000002
Sc 3 Ch
0
Alog P Mr
77.543
Chi 3 Ch
0
Dipole X
-0.21376
Dipole Y
-0.57626
Dipole Z
-0.63144
Iac Mean
1.38548
In Ch Ikey
VPGIGLKLCFOWDN-YOEHRIQHSA-N
Is Chiral
0
Admet Bbb
0.18
Chi V 3 C
0.60649
Chi V 3 P
4.18523
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
4
Hbd Count
0
Iac Total
51.2629
Jurs Rasa
0.81249
Jurs Rncg
0.22408
Jurs Rncs
5.47432
Jurs Rpcg
0.16205
Jurs Rpcs
1.56557
Jurs Rpsa
0.1875
Jurs Sasa
456.004
Jurs Tasa
370.501
Jurs Tpsa
85.5026
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
72.7828
Shadow Xz
58.753
Shadow Yz
29.0394
Shadow Nu
2.84668
Tcm Name2
ZI TAN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3902.mol2
Reference
5658
Chi V 3 Ch
0
Dipole Mag
0.88117
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
0
Es Sum Ss O
22.565
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9786
Kappa 2 Am
4.92829
Kappa 3 Am
1.995
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.852
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.587
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
Es Sum S Ch3
3.315
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-41.5449
Jurs Dpsa 3
45.3823
Jurs Fnsa 1
0.54555
Jurs Fnsa 2
-0.85016
Jurs Fnsa 3
-0.07598
Jurs Fpsa 1
0.45444
Jurs Fpsa 2
0.28288
Jurs Fpsa 3
0.02354
Jurs Pnsa 1
248.774
Jurs Pnsa 2
-387.673
Jurs Pnsa 3
-34.6438
Jurs Ppsa 1
207.229
Jurs Ppsa 3
10.7385
Jurs Wnsa 1
113.442
Jurs Wnsa 2
-176.781
Jurs Wnsa 3
-15.7977
Jurs Wpsa 1
94.4974
Jurs Wpsa 3
4.89681
Num Pi Bonds
0
Tcm Name En
Burmacoast Padauk
Admet Psa 2 D
35.72
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.615
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.229
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.908
Admet Ext Ppb
3.62489
Drug Likeness
0.847
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
16
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.22179
Shadow Xyfrac
0.68385
Shadow Xzfrac
0.7138
Shadow Yzfrac
0.77671
Strain Energy
40.39
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
284.105
Molecular Sasa
468.193
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3072
Shadow Ylength
6.95291
Shadow Zlength
5.37719
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC
Molecular Savol
411.904
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
2.5964
Admet Solubility
-4.467
Canonical Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
Herb Alias Names
606-91-7(6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromeneHomopterocarpin isomerSpectrum_000462SpecPlus_000212Spectrum2_000372Spectrum3_000139Spectrum4_001569Spectrum5_000198
Minimized Energy
23.31
Molecular Weight
284.100
Molecular Volume
225
Molecular Weight
284.307
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.641
Admet Ext Hepatotoxic
-1.1543
Admet Unknown Alog P98
0
Molecular Surface Area
273.13
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
4
Molecular Polar Surface Area
36.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.087
Admet Ext Ppb Applicability#Md
8.60163
Fda Maximum Daily Dose (Fdamdd)
0.886
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.31068
Admet Ext Ppb Applicability#Mdpvalue
0.999526
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
8.27969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.283828
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.796734
Quantitative Estimate Of Drug Likeness（Qed）
0.847