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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34256
- Core Entity Id
- 41272
- Source Entity Count
- 1
- Preferred Name
- Swertianin
- Name En
- Pubchem Id
- 5281661
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
- Molecular Formula
- C14H10O6
- Molecular Weight
- 274.2280
- Inchikey
- BDBVOZGRVBXANN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
- Cas Id
- 20882-75-1
- Ob Score
- 28.6688
- Mol Logp
- 2.0716
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4640
- Polar Surface Area
- 96.2200
- Molecular Volume
- 193.4500
- Alogp
- 2.2220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Swertianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Swertianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Swertianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Swertianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
0679AB
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-Trihydroxy-6-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,8-Trihydroxy-6-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-trihydroxy-6-methoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,8-trihydroxy-6-methoxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,8-trihydroxy-6-methoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,8-trihydroxy-6-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,8-trihydroxy-6-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7,8-trihydroxy-3-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7,8-trihydroxy-3-methoxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,7,8-trihydroxy-3-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
20882-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
20882-75-1
Role
alias
Source
TCMBank
Preferred
No
Name
20882-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CH-024750
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00186 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-1,2,8-trihydroxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
890WXQ4KC0
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYU7
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-55459
Role
alias
Source
TCMBank
Preferred
No
Name
AK120347
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010617
Role
alias
Source
TCMBank
Preferred
No
Name
AX8245763
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50155435
Role
alias
Source
TCMBank
Preferred
No
Name
BG01566898
Role
alias
Source
TCMBank
Preferred
No
Name
BG01566899
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1351024
Role
alias
Source
TCMBank
Preferred
No
Name
C10092
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9371
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL187044
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60174998
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0697995
Role
alias
Source
TCMBank
Preferred
No
Name
Gentiakochianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentiakochianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentiakochianin
Role
alias
Source
TCMBank
Preferred
No
Name
KB-216271
Role
alias
Source
TCMBank
Preferred
No
Name
LS-162497
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 289490
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100263
Role
alias
Source
TCMBank
Preferred
No
Name
ST077131
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036670
Role
alias
Source
TCMBank
Preferred
No
Name
SWERTIANINE
Role
alias
Source
TCMBank
Preferred
No
Name
SWERTIANINE
Role
alias
Source
HERB_v2
Preferred
No
Name
SWERTIANINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-890WXQ4KC0
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 6-methoxy-1,2,8-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 6-methoxy-1,2,8-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 6-methoxy-1,2,8-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC5998778
Role
alias
Source
TCMBank
Preferred
No
Name
swertianin
Role
alias
Source
TCMBank
Preferred
No
Name
短叶龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN YE LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortleaf Gentian*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0679AB1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one1,2,8-Trihydroxy-6-methoxyxanthone1,2,8-trihydroxy-6-methoxy-9-xanthenone1,2,8-trihydroxy-6-methoxy-xanthen-9-one1,2,8-trihydroxy-6-methoxy-xanthone1,2,8-trihydroxy-6-methoxyxanthen-9-one1,7,8-trihydroxy-3-methoxyxanthone20882-75-14CH-0247505-18-05-00186 (Beilstein Handbook Reference)6-Methoxy-1,2,8-trihydroxyxanthen-9-one890WXQ4KC09H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy-9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy- (9CI)AC1NQYU7AJ-55459AK120347AKOS016010617AX8245763BDBM50155435BG01566898BG01566899BRN 1351024C10092CHEBI:9371CHEMBL187044DTXSID60174998FT-0697995GentiakochianinKB-216271LS-162497NSC 289490Q-100263ST077131ST24036670SWERTIANINEUNII-890WXQ4KC0Xanthen-9-one, 6-methoxy-1,2,8-trihydroxy-ZINC5998778短叶龙胆DUAN YE LONG DANShortleaf Gentian*
Cross References
Trusted external identifiers retained for this final record.
Cas
20882-75-1
Herb
HBIN045188
Npass
NPC62042
Tcmid
20494
Tcmsp
MOL003138
Sym Map
SMIT05269SMIT17836
Pub Chem
5281661
Tcmbank
TCMBANKIN016027TCMBANKIN053026
Etcm Ingredient
Swertianin
Itcmdb Generated
ITX-INGREDIENT-E89DFA9426E9ITX-INGREDIENT-E19EA8083E84
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.15972
Jy
2.28188
Bic
0.73779
Cic
0.73774
Phi
2.89398
Sic
0.8293
Log D
1.773
Sc 0
20
Sc 1
22
Sc 2
33
Alog P
2.222
Chi 0
14.4388
Chi 1
9.52407
Chi 2
8.90639
In Ch I
InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3
Mol Wt
274.228
Pmi X
89.4744
Cas Id
20882-75-1
Energy
30.93
Sc 3 C
9
Sc 3 P
47
Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
Zagreb
110
Chi 3 C
1.61598
Chi 3 P
7.98151
Chi V 0
10.3758
Chi V 1
5.71094
Chi V 2
4.25727
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.49343
Mol Log P
2.071600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.361
Chi 3 Ch
0
Dipole X
-2.78117
Dipole Y
-2.30771
Dipole Z
0.00049
Iac Mean
1.50582
In Ch Ikey
BDBVOZGRVBXANN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.66883228.6688320228.669
Suppress
1
Tcm Name
短叶龙胆
Admet Bbb
-1.012
Chi V 3 C
0.54692
Chi V 3 P
3.08301
Es Sum D O
12.349
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
3
Iac Total
45.1747
Jurs Rasa
0.54064
Jurs Rncg
0.17333
Jurs Rncs
7.02014
Jurs Rpcg
0.20425
Jurs Rpcs
1.43065
Jurs Rpsa
0.45935
Jurs Sasa
414.575
Jurs Tasa
224.136
Jurs Tpsa
190.438
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.0262
Shadow Xz
39.9835
Shadow Yz
21.6418
Shadow Nu
4.18883
Tcm Name2
DUAN YE LONG DAN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/7997.mol2
Reference
658, 5434, 5508
Chi V 3 Ch
0
Dipole Mag
3.61391
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
29.125
Es Sum Ss O
10.461
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9193
Kappa 2 Am
4.48008
Kappa 3 Am
1.87125
Num Hdonors
3
Num Chains
5
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
5.304
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.032
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.63
Es Sum S Ch3
1.42
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.599
Jurs Dpsa 3
73.8821
Jurs Fnsa 1
0.63821
Jurs Fnsa 2
-1.32534
Jurs Fnsa 3
-0.15652
Jurs Fpsa 1
0.36178
Jurs Fpsa 2
0.35996
Jurs Fpsa 3
0.02169
Jurs Pnsa 1
264.587
Jurs Pnsa 2
-549.452
Jurs Pnsa 3
-64.8889
Jurs Ppsa 1
149.988
Jurs Ppsa 3
8.99316
Jurs Wnsa 1
109.691
Jurs Wnsa 2
-227.789
Jurs Wnsa 3
-26.9013
Jurs Wpsa 1
62.1812
Jurs Wpsa 3
3.72833
Num Pi Bonds
0
Tcm Name En
Shortleaf Gentian*
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
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
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.222
Admet Ext Ppb
-0.392523
Drug Likeness
0.464
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
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
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
3.02517
Shadow Xyfrac
0.64397
Shadow Xzfrac
0.82561
Shadow Yzfrac
0.78861
Strain Energy
32.45
Es Count Ss Ch2
0
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
274.048
Molecular Sasa
428.749
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2429
Shadow Ylength
8.07089
Shadow Zlength
3.40019
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
Molecular Savol
383.722
Molecule Weight
274.24
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.12801
Admet Solubility
-3.106
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
Herb Alias Names
20882-75-1Gentiakochianin1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-oneSWERTIANINE9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy-1,2,8-trihydroxy-6-methoxyxanthen-9-oneXanthen-9-one, 6-methoxy-1,2,8-trihydroxy-1,7,8-trihydroxy-3-methoxyxanthone1,2,8-Trihydroxy-6-methoxyxanthone
Minimized Energy
-1.52
Molecular Weight
274.050
Molecular Volume
193.45
Molecular Weight
274.23
Num Macro Chains
0
Molecular Formula
C14H10O6
Molecular Formula
C14H10O6
Molecular Formula
C14H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5269.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.53
Admet Ext Hepatotoxic
1.92863
Admet Unknown Alog P98
0
Molecular Surface Area
251.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
10.097
Fda Maximum Daily Dose (Fdamdd)
0.528
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.609
Admet Ext Ppb Applicability#Mdpvalue
0.880055
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
10.5009
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006717
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026791
Quantitative Estimate Of Drug Likeness（Qed）
0.464