Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36875
- Core Entity Id
- 44185
- Source Entity Count
- 1
- Preferred Name
- Xanthoxylin n
- Name En
- Pubchem Id
- 66548
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- JSJIIHRNDMLJGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
- Cas Id
- 84-99-1
- Ob Score
- 35.5070
- Mol Logp
- 2.9858
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7380
- Polar Surface Area
- 44.7600
- Molecular Volume
- 207.1700
- Alogp
- 2.6700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthoxylin N
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthoxylin n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthoxylin n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
69MPX4M5VD
Role
alias
Source
itcmdb_public
Preferred
No
Name
69MPX4M5VD
Role
alias
Source
HERB_v2
Preferred
No
Name
84-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 35542
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 35542
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-69MPX4M5VD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-69MPX4M5VD
Role
alias
Source
itcmdb_public
Preferred
No
Name
XANTHOXYLETIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
XANTHOXYLETIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthoxyloin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyloin
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄木亭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
橙子;美洲花椒;山黄皮;小夏密柑;八朔蜜柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG ZI; MEI ZHOU HUA JIAO; SHAN HUANG PI; Citrus tamurana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fragrant Citrus; Pricklyash; Hollowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one69MPX4M5VD84-99-1NSC 35542UNII-69MPX4M5VDXANTHOXYLETIN [MI]XanthoxyletinXanthoxyloin黄木亭橙子;美洲花椒;山黄皮;小夏密柑;八朔蜜柑CHENG ZI; MEI ZHOU HUA JIAO; SHAN HUANG PI; Citrus tamuranaFragrant Citrus; Pricklyash; Hollowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Cas
84-99-1
Herb
HBIN048469HBIN048467
Npass
NPC154176
Tcmid
22761
Tcmsp
MOL003584
Sym Map
SMIT05633SMIT18236
Tcm Id
9125047
Pub Chem
66548
Tcmbank
TCMBANKIN059486TCMBANKIN052417
Etcm Ingredient
Xanthoxyletin
Itcmdb Generated
ITX-INGREDIENT-6CD91D7EE888ITX-INGREDIENT-DE3B5C8D65F5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.40582
Jx
2.13977
Jy
2.25136
Bic
0.71627
Cic
0.8421
Phi
2.67191
Sic
0.80176
Log D
2.67
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
2.67
Chi 0
13.621
Chi 1
8.99913
Chi 2
8.9809
In Ch I
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
Mol Wt
258.273
Pmi X
104.793
Cas Id
84-99-1
Energy
37.6
Sc 3 C
10
Sc 3 P
42
Smiles
CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
Zagreb
106
Chi 3 C
2.23736
Chi 3 P
7.05492
Chi V 0
11.0197
Chi V 1
6.03171
Chi V 2
5.02671
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.61224
Mol Log P
2.985800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.479
Chi 3 Ch
0
Dipole X
2.8766
Dipole Y
1.71623
Dipole Z
0.07356
Iac Mean
1.41086
In Ch Ikey
JSJIIHRNDMLJGK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.50735.50749217
Suppress
0
Tcm Name
黄木亭
Admet Bbb
-0.026
Chi V 3 C
1.08983
Chi V 3 P
3.10749
Es Sum D O
11.316
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
46.5587
Jurs Rasa
0.76826
Jurs Rncg
0.24356
Jurs Rncs
2.97507
Jurs Rpcg
0.36936
Jurs Rpcs
3.74684
Jurs Rpsa
0.23173
Jurs Sasa
426.612
Jurs Tasa
327.751
Jurs Tpsa
98.8611
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
67.9459
Shadow Xz
42.4738
Shadow Yz
31.0624
Shadow Nu
2.09389
Tcm Name2
CHENG ZI; MEI ZHOU HUA JIAO; SHAN HUANG PI; Citrus tamurana
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/9006.mol2
Reference
703, 2176, 5048, 5367
Chi V 3 Ch
0
Dipole Mag
3.35048
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
16.52
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2923
Kappa 2 Am
4.12992
Kappa 3 Am
2.03681
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.735
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.403
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.035
Es Sum Dss C
-0.389
Es Sum S Ch3
5.516
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-101.035
Jurs Dpsa 3
40.0597
Jurs Fnsa 1
0.61841
Jurs Fnsa 2
-0.8833
Jurs Fnsa 3
-0.0745
Jurs Fpsa 1
0.38158
Jurs Fpsa 2
0.30006
Jurs Fpsa 3
0.01941
Jurs Pnsa 1
263.824
Jurs Pnsa 2
-376.823
Jurs Pnsa 3
-31.7786
Jurs Ppsa 1
162.789
Jurs Ppsa 3
8.28111
Jurs Wnsa 1
112.55
Jurs Wnsa 2
-160.757
Jurs Wnsa 3
-13.5571
Jurs Wpsa 1
69.4476
Jurs Wpsa 3
3.53282
Num Pi Bonds
0
Tcm Name En
Fragrant Citrus; Pricklyash; Hollowed Wampee
Admet Psa 2 D
44.091
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.389
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.67
Admet Ext Ppb
0.339104
Drug Likeness
0.738
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
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
14
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.76183
Shadow Xyfrac
0.63233
Shadow Xzfrac
0.58978
Shadow Yzfrac
0.6053
Strain Energy
22.35
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
258.089
Molecular Sasa
432.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2798
Shadow Ylength
8.75037
Shadow Zlength
5.86456
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
Molecular Savol
383.097
Molecule Weight
258.29
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09976
Admet Solubility
-4.213
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
Herb Alias Names
Xanthoxyletin84-99-1Xanthoxyloin5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-oneUNII-69MPX4M5VD69MPX4M5VDNSC 35542NSC-35542XANTHOXYLETIN [MI]
Minimized Energy
15.25
Molecular Weight
258.090
Molecular Volume
207.17
Molecular Weight
258.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.707
Admet Ext Hepatotoxic
-2.36237
Admet Unknown Alog P98
0
Molecular Surface Area
261.68
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
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
12.0669
Fda Maximum Daily Dose (Fdamdd)
0.228
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0246
Admet Ext Ppb Applicability#Mdpvalue
0.081366
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
9.9367
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000025
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.102976
Quantitative Estimate Of Drug Likeness（Qed）
0.738