Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 23Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2612
- Core Entity Id
- 6091
- Source Entity Count
- 1
- Preferred Name
- Azaleatin
- Name En
- Pubchem Id
- 21594159
- Smiles Canonical
- COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- RJBAXROZAXAEEM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
- Cas Id
- 529-51-1
- Ob Score
- 19.8580
- Mol Logp
- 2.2910
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4180
- Polar Surface Area
- 116.4500
- Molecular Volume
- 226.7200
- Alogp
- 1.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,4As,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Br)-10-Hydroxy-2,4A,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,4As,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Br)-10-Hydroxy-2,4A,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,4as,6ar,6as,6br,8ar,9s,10s,12ar,14br)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,4as,6ar,6as,6br,8ar,9s,10s,12ar,14br)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azaleatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azaleatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azaleatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azaleatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azaleatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
高良姜;映山红;迎山红满山红;中国旋覆花;锡叶藤;旋覆花;百花映山红;白花映山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO LIANG JIANG;YING SHAN HONG;MAN SHAN HONG;ZHONG GUO XUAN FU HUA;XI YE TENG;XUAN FU HUA;BAI HUA YING SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lesser Galangal;Korean Rhododendron;Dahurian Rhododendron;Chinese Inula;Asian Tetracera;British Inula;Snow Azalea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',7-Tetrahydroxy-5-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',7-Tetrahydroxy-5-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Methyl Quercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
529-51-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-51-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2945
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2945
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 5-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 5-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1047226
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1047226
Role
alias
Source
itcmdb_public
Preferred
No
Name
SO52512D8G
Role
alias
Source
HERB_v2
Preferred
No
Name
SO52512D8G
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin-5-methylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4 inverted exclamation mark ,7-Tetrahydroxy-5-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
529T511
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYPM
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45601
Role
alias
Source
TCMBank
Preferred
No
Name
AZALEATIN (RG)
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap529-51-1
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50326483
Role
alias
Source
TCMBank
Preferred
No
Name
BG01606206
Role
alias
Source
TCMBank
Preferred
No
Name
C-57752
Role
alias
Source
TCMBank
Preferred
No
Name
C10022
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL470848
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J6785
Role
alias
Source
TCMBank
Preferred
No
Name
DB-052222
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80200945
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632310
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112546
Role
alias
Source
TCMBank
Preferred
No
Name
LS-185205
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017427
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100928
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL890990
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998785
Role
alias
Source
TCMBank
Preferred
No
Name
azaleatin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4As,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Br)-10-Hydroxy-2,4A,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid高良姜;映山红;迎山红满山红;中国旋覆花;锡叶藤;旋覆花;百花映山红;白花映山红GAO LIANG JIANG;YING SHAN HONG;MAN SHAN HONG;ZHONG GUO XUAN FU HUA;XI YE TENG;XUAN FU HUA;BAI HUA YING SHAN HONGLesser Galangal;Korean Rhododendron;Dahurian Rhododendron;Chinese Inula;Asian Tetracera;British Inula;Snow Azalea(2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one3,3',4',7-Tetrahydroxy-5-methoxyflavone5-O-Methyl Quercetin5-O-Methylquercetin529-51-1CHEBI:2945Quercetin 5-methyl etherSCHEMBL1047226SO52512D8Gquercetin-5-methylether2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromone3,3',4 inverted exclamation mark ,7-Tetrahydroxy-5-methoxyflavone4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-529T511AC1NQYPMAN-45601AZALEATIN (RG)Ambap529-51-1BDBM50326483BG01606206C-57752C10022CHEMBL470848CTK4J6785DB-052222DTXSID80200945FT-0632310LMPK12112546LS-185205MFCD00017427Q-100928SCHEMBL890990ZINC5998785
Cross References
Trusted external identifiers retained for this final record.
Cas
529-51-1
Herb
HBIN006507HBIN017437HBIN041686
Npass
NPC270465NPC46715
Tcmid
2052
Tcmsp
MOL004093MOL007848
Sym Map
SMIT06069SMIT09207SMIT14432
Tcm Id
19295
Pub Chem
215941595281604
Tcmbank
TCMBANKIN013158TCMBANKIN051747TCMBANKIN061797
Etcm Ingredient
(2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acidAzaleatin
Itcmdb Generated
ITX-INGREDIENT-BEE30D05B9EBITX-INGREDIENT-E99EAFC49700ITX-INGREDIENT-F89C35529FAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70813
Jx
2.07098
Jy
2.18952
Bic
0.73509
Cic
0.81542
Phi
3.82182
Sic
0.81973
Log D
0.116
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
1.856
Chi 0
16.7233
Chi 1
10.9179
Chi 2
10.2278
In Ch I
InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26+,27-,28+,29+,30+/m0/s1
Mol Wt
316.265472.7100000000003
Pmi X
129.019
Cas Id
529-51-1
Energy
33.7
Sc 3 C
10
Sc 3 P
51
Smiles
c1([H])c(OC([H])([H])[H])c(C(=O)C(O[H])=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])O3)c3c([H])c1O[H]
Zagreb
124
Chi 3 C
1.89217
Chi 3 P
8.95424
Chi V 0
11.9003
Chi V 1
6.5119
Chi V 2
4.83357
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.2910000000000016.206000000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.197
Chi 3 Ch
0
Dipole X
5.98473
Dipole Y
0.6702
Dipole Z
0.00026
Iac Mean
1.51011
In Ch Ikey
RJBAXROZAXAEEM-UHFFFAOYSA-NVVWRIMSHBALFKN-MMZUORMZSA-N
Is Chiral
0
Ob Score
19.85819.85820519.8582054754.2787702954.279
Suppress
01
Tcm Name
高良姜;映山红;迎山红满山红;中国旋覆花;锡叶藤;旋覆花;百花映山红;白花映山红
Chi V 3 C
0.62528
Chi V 3 P
3.3775
Es Sum D O
12.381
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.50264
Jurs Rncg
0.14598
Jurs Rncs
7.72719
Jurs Rpcg
0.20161
Jurs Rpcs
1.55827
Jurs Rpsa
0.49735
Jurs Sasa
475.704
Jurs Tasa
239.111
Jurs Tpsa
236.593
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.1963
Shadow Xz
42.4701
Shadow Yz
23.2967
Shadow Nu
4.41074
Tcm Name2
GAO LIANG JIANG;YING SHAN HONG;MAN SHAN HONG;ZHONG GUO XUAN FU HUA;XI YE TENG;XUAN FU HUA;BAI HUA YING SHAN HONG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/760.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
6.02214
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
38.682
Es Sum Ss O
10.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
34
Num Chains
7
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
6.127
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.735
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.623
Es Sum S Ch3
1.316
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.89
Jurs Dpsa 3
91.8033
Jurs Fnsa 1
0.72481
Jurs Fnsa 2
-1.79096
Jurs Fnsa 3
-0.17154
Jurs Fpsa 1
0.27518
Jurs Fpsa 2
0.30466
Jurs Fpsa 3
0.02145
Jurs Pnsa 1
344.797
Jurs Pnsa 2
-851.966
Jurs Pnsa 3
-81.5986
Jurs Ppsa 1
130.907
Jurs Ppsa 3
10.2047
Jurs Wnsa 1
164.021
Jurs Wnsa 2
-405.284
Jurs Wnsa 3
-38.8168
Jurs Wpsa 1
62.2731
Jurs Wpsa 3
4.85439
Num Pi Bonds
0
Tcm Name En
Lesser Galangal;Korean Rhododendron;Dahurian Rhododendron;Chinese Inula;Asian Tetracera;British Inula;Snow Azalea
Admet Psa 2 D
118.422
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
4
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
7
Num H Donors
4
Admet Alog P98
1.856
Admet Ext Ppb
-5.64699
Drug Likeness
0.4180.535
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
37
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.459
Shadow Xyfrac
0.6609
Shadow Xzfrac
0.83259
Shadow Yzfrac
0.78787
Strain Energy
34.16
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
316.058
Molecular Sasa
476.98
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9996
Shadow Ylength
8.69492
Shadow Zlength
3.4007
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Molecular Savol
425.834
Molecule Weight
316.28472.78
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.14521
Admet Solubility
-2.907
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OCOC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
SCHEMBL1047226
Minimized Energy
-0.46
Molecular Weight
316.060472.360
Molecular Volume
226.72
Molecular Weight
316.26316.262
Molecule Formula
C16H12O7
Num Macro Chains
0
Molecular Formula
C16H12O7C30H48O4
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7C30H48O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6069.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.1
Admet Ext Hepatotoxic
0.282674
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
10.8799
Fda Maximum Daily Dose (Fdamdd)
0.5040.561
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9945
Admet Ext Ppb Applicability#Mdpvalue
0.549551
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.17943
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002983
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.368858
Quantitative Estimate Of Drug Likeness（Qed）
0.4180.535