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Herb: 10Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21127
- Core Entity Id
- 26669
- Source Entity Count
- 1
- Preferred Name
- Helioxanthin
- Name En
- Pubchem Id
- 177023
- Smiles Canonical
- C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
- Molecular Formula
- C20H12O6
- Molecular Weight
- 348.3100
- Inchikey
- JUBRYHUFFFYTGR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2
- Isomeric Smiles
- C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 3.6346
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6260
- Polar Surface Area
- 63.2200
- Molecular Volume
- 244.9000
- Alogp
- 3.4010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helioxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helioxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helioxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
helioxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-(1,3-Benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-7(9H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(benzo[d][1,3]dioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(benzo[d][1,3]dioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
18920-47-3
Role
alias
Source
HERB_v2
Preferred
No
Name
18920-47-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191856
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191856
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90172321
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90172321
Role
alias
Source
itcmdb_public
Preferred
No
Name
HE-145
Role
alias
Source
itcmdb_public
Preferred
No
Name
HE-145
Role
alias
Source
HERB_v2
Preferred
No
Name
大金牛草;枪刀药;台湾杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JIN NIU CAO;QIANG DAO YAO;DA JIN NIU CAO;TAI WAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MiIkwort;Cryptomeria-like Taiwania;Purple Hypoestes;Chinese Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-(1,3-Benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-7(9H)-one10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one10-(1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one10-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one10-(benzo[d][1,3]dioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one18920-47-3CHEBI:191856DTXSID90172321HE-145大金牛草;枪刀药;台湾杉DA JIN NIU CAO;QIANG DAO YAO;DA JIN NIU CAO;TAI WAN SHANChinese MiIkwort;Cryptomeria-like Taiwania;Purple Hypoestes;Chinese Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028970
Npass
NPC54179
Tcmid
9322
Pub Chem
177023
Tcmbank
TCMBANKIN014284TCMBANKIN051306
Etcm Ingredient
Helioxanthin
Itcmdb Generated
ITX-INGREDIENT-6A7DC58A10F1ITX-INGREDIENT-97752A1606CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66122
Jx
1.67237
Jy
1.75293
Bic
0.68564
Cic
1.03921
Phi
2.90897
Sic
0.77891
Log D
3.401
Sc 0
26
Sc 1
31
Sc 2
47
Alog P
3.401
Chi 0
17.2503
Chi 1
12.7928
Chi 2
11.9892
In Ch I
InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2
Mol Wt
348.3100000000001
Pmi X
340.718
Energy
122.83
Sc 3 C
11
Sc 3 P
71
Smiles
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
Zagreb
156
Chi 3 C
1.6995
Chi 3 P
11.2893
Chi V 0
13.5349
Chi V 1
8.24774
Chi V 2
6.31931
Kappa 1
16.9095
Kappa 2
6.51878
Kappa 3
2.62805
Mol Log P
3.634600000000002
Sc 3 Ch
0
Alog P Mr
89.26
Chi 3 Ch
0
Dipole X
-0.39553
Dipole Y
1.27168
Dipole Z
0.00033
Iac Mean
1.43298
In Ch Ikey
JUBRYHUFFFYTGR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大金牛草;枪刀药;台湾杉
Admet Bbb
-0.083
Chi V 3 C
0.72169
Chi V 3 P
4.97698
Es Sum D O
12.19
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
6
Hbd Count
0
Iac Total
54.4534
Jurs Rasa
0.67598
Jurs Rncg
0.15173
Jurs Rncs
3.57674
Jurs Rpcg
0.24167
Jurs Rpcs
2.27643
Jurs Rpsa
0.32401
Jurs Sasa
488.063
Jurs Tasa
329.925
Jurs Tpsa
158.138
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
93.3943
Shadow Xz
37.3291
Shadow Yz
32.8159
Shadow Nu
3.88873
Tcm Name2
DA JIN NIU CAO;QIANG DAO YAO;DA JIN NIU CAO;TAI WAN SHAN
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/3755.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.33177
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
27.541
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5481
Kappa 2 Am
5.19882
Kappa 3 Am
1.99458
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.417
Es Sum Aa Nh
0
Es Sum Aaa C
1.815
Es Sum Aas C
6.046
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.305
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.74
Jurs Dpsa 3
73.5899
Jurs Fnsa 1
0.62983
Jurs Fnsa 2
-1.31148
Jurs Fnsa 3
-0.10127
Jurs Fpsa 1
0.37016
Jurs Fpsa 2
0.44938
Jurs Fpsa 3
0.04951
Jurs Pnsa 1
307.402
Jurs Pnsa 2
-640.082
Jurs Pnsa 3
-49.4244
Jurs Ppsa 1
180.662
Jurs Ppsa 3
24.1655
Jurs Wnsa 1
150.031
Jurs Wnsa 2
-312.4
Jurs Wnsa 3
-24.1222
Jurs Wpsa 1
88.1743
Jurs Wpsa 3
11.7943
Num Pi Bonds
0
Tcm Name En
Chinese MiIkwort;Cryptomeria-like Taiwania;Purple Hypoestes;Chinese Milkwort
Admet Psa 2 D
61.951
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.625
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
6
Num H Donors
0
Admet Alog P98
3.401
Admet Ext Ppb
7.71084
Drug Likeness
0.626
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
29
Organic Count
26
Rad Of Gyration
3.44554
Shadow Xyfrac
0.59954
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.8192
Strain Energy
72.73
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
348.063
Molecular Sasa
511.038
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2445
Shadow Ylength
11.7615
Shadow Zlength
3.40586
Admet Bbb Level
2
Isomeric Smiles
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
Molecular Savol
457.32
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.16971
Admet Solubility
-5.809
Canonical Smiles
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
Herb Alias Names
18920-47-310-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-oneCHEBI:191856DTXSID90172321HE-14510-(1,3-Benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-7(9H)-one10-(1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one10-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one10-(benzo[d][1,3]dioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one
Minimized Energy
50.1
Molecular Weight
348.060
Molecular Volume
244.9
Molecular Weight
348.3 g/mol
Num Macro Chains
0
Molecular Formula
C20H12O6
Molecular Formula
C20H12O6
Molecular Formula
C20H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.977
Admet Ext Hepatotoxic
0.246377
Admet Unknown Alog P98
0
Molecular Surface Area
295.54
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
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
13.4051
Fda Maximum Daily Dose (Fdamdd)
0.617
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.2245
Admet Ext Ppb Applicability#Mdpvalue
0.001278
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
13.774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.626