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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9988
- Core Entity Id
- 14268
- Source Entity Count
- 1
- Preferred Name
- Albafuran a
- Name En
- Pubchem Id
- 5281297
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C)C
- Molecular Formula
- C24H26O4
- Molecular Weight
- 378.4680
- Inchikey
- KGOOVUKZICPAIZ-FRKPEAEDSA-N
- Inchi
- InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C
- Cas Id
- 84323-14-8
- Ob Score
- 1.0500
- Mol Logp
- 6.4518
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4310
- Polar Surface Area
- 73.8300
- Molecular Volume
- 310.4100
- Alogp
- 6.9000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albafuran A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albafuran A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Albafuran A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Albafuran a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albafuran a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3,5-Dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxybenzofuran-2-yl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
84323-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
84323-14-8
Role
alias
Source
TCMBank
Preferred
No
Name
84323-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYBF
Role
alias
Source
TCMBank
Preferred
No
Name
Albafuran
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50303002
Role
alias
Source
TCMBank
Preferred
No
Name
C08732
Role
alias
Source
HERB_v2
Preferred
No
Name
C08732
Role
alias
Source
TCMBank
Preferred
No
Name
C08732
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2543
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2543
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2543
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564896
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL564896
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL564896
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0E1ZS
Role
alias
Source
TCMBank
Preferred
No
Name
albafuran a
Role
alias
Source
TCMBank
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-2-[3,5-Dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxybenzofuran-2-yl)resorcinol4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)resorcinol84323-14-8AC1NQYBFAlbafuranBDBM50303002C08732CHEBI:2543CHEMBL564896D0E1ZS桑叶SANG YEWhite Mulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
84323-14-8
Herb
HBIN015050
Npass
NPC193976
Tcmid
844
Tcmsp
MOL003841
Sym Map
SMIT05854SMIT14218
Tcm Id
7064
Pub Chem
5281297
Tcmbank
TCMBANKIN016732TCMBANKIN055023
Etcm Ingredient
Albafuran A
Itcmdb Generated
ITX-INGREDIENT-0AB1C415ACE6ITX-INGREDIENT-B16BC449F7CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7979
Jx
1.89961
Jy
1.95155
Bic
0.71363
Cic
1.00945
Phi
6.14534
Sic
0.79001
Log D
6.887
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
6.9
Chi 0
20.2588
Chi 1
13.3294
Chi 2
12.5587
In Ch I
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
Mol Wt
378.4680000000001
Pmi X
286.477
Cas Id
84323-14-8
Energy
63.33
Sc 3 C
10
Sc 3 P
52
Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C)C
Zagreb
144
Chi 3 C
2.28214
Chi 3 P
9.41926
Chi V 0
16.49
Chi V 1
9.4001
Chi V 2
7.39854
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
6.25
Mol Log P
6.451800000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
113.04
Chi 3 Ch
0
Dipole X
1.22553
Dipole Y
6.40415
Dipole Z
-0.00116
Iac Mean
1.3058
In Ch Ikey
KGOOVUKZICPAIZ-FRKPEAEDSA-N
Is Chiral
0
Ob Score
1.051.0500971.050097199
Suppress
1
Tcm Name
桑叶
Chi V 3 C
1.06816
Chi V 3 P
4.72615
Es Sum D O
0
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
1
Hbd Count
3
Iac Total
70.5134
Jurs Rasa
0.75963
Jurs Rncg
0.17663
Jurs Rncs
9.23581
Jurs Rpcg
0.21329
Jurs Rpcs
1.64852
Jurs Rpsa
0.24036
Jurs Sasa
623.182
Jurs Tasa
473.391
Jurs Tpsa
149.79
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
115.059
Shadow Xz
56.5515
Shadow Yz
32.0443
Shadow Nu
5.78717
Tcm Name2
SANG YE
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/267.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.52036
Es Sum Aa N
0
Es Sum Aa O
5.872
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
30.065
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.084
Kappa 2 Am
8.56748
Kappa 3 Am
4.99904
Num Hdonors
3
Num Chains
7
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
9.707
Es Sum Aa Nh
0
Es Sum Aaa C
1.395
Es Sum Aas C
2.013
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.312
Es Sum Dss C
2.548
Es Sum S Ch3
6.263
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-527.054
Jurs Dpsa 3
72.0115
Jurs Fnsa 1
0.92287
Jurs Fnsa 2
-1.88504
Jurs Fnsa 3
-0.11045
Jurs Fpsa 1
0.07712
Jurs Fpsa 2
0.03325
Jurs Fpsa 3
0.00511
Jurs Pnsa 1
575.118
Jurs Pnsa 2
-1174.72
Jurs Pnsa 3
-68.8244
Jurs Ppsa 1
48.0637
Jurs Ppsa 3
3.18713
Jurs Wnsa 1
358.403
Jurs Wnsa 2
-732.064
Jurs Wnsa 3
-42.8901
Jurs Wpsa 1
29.9524
Jurs Wpsa 3
1.98616
Num Pi Bonds
0
Tcm Name En
White Mulberry
Admet Psa 2 D
75
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.485
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
4
Num H Donors
3
Admet Alog P98
6.9
Admet Ext Ppb
5.2267
Drug Likeness
0.431
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
4.34874
Shadow Xyfrac
0.50574
Shadow Xzfrac
0.84399
Shadow Yzfrac
0.81513
Strain Energy
39.21
Es Count Ss Ch2
3
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
378.183
Molecular Sasa
623.686
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6918
Shadow Ylength
11.5532
Shadow Zlength
3.40266
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C
Molecular Savol
547.273
Molecule Weight
378.5
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.211578
Admet Solubility
-6.374
Canonical Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C)C
Herb Alias Names
84323-14-84-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diolCHEBI:2543CHEMBL5648961,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol1,3-Benzenediol, 4-[(2E)-3,7-dimethyl-2,6-octadienyl]-5-(6-hydroxy-2-benzofuranyl)-C08732
Minimized Energy
24.12
Molecular Weight
378.180
Molecular Volume
310.41
Molecular Weight
378.46
Molecule Formula
C24H26O4
Num Macro Chains
0
Molecular Formula
C24H26O4
Molecular Formula
C24H26O4
Molecular Formula
C24H26O4
Num Rotatable Bonds
6
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5854.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
139.895
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.715
Admet Ext Hepatotoxic
-2.90886
Admet Unknown Alog P98
0
Molecular Surface Area
405.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
73.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
13.2336
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7556
Admet Ext Ppb Applicability#Mdpvalue
0.002446
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
15.3614
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.431