Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5064
- Core Entity Id
- 8820
- Source Entity Count
- 1
- Preferred Name
- 3'-o-methyl brazilin
- Name En
- Pubchem Id
- 13846641
- Smiles Canonical
- COC1=C(C=C2C3C4=C(C=C(C=C4)O)OCC3(CC2=C1)O)O
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- RDWWRPSMRUBPHK-DLBZAZTESA-N
- Inchi
- InChI=1S/C17H16O5/c1-21-15-4-9-7-17(20)8-22-14-5-10(18)2-3-11(14)16(17)12(9)6-13(15)19/h2-6,16,18-20H,7-8H2,1H3/t16-,17+/m0/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]3C4=C(C=C(C=C4)O)OC[C@@]3(CC2=C1)O)O
- Cas Id
- 111254-30-9
- Ob Score
- Mol Logp
- 1.9179
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7500
- Polar Surface Area
- 79.1500
- Molecular Volume
- 232.5500
- Alogp
- 2.1590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Methyl Brazilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methyl brazilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-O-Methylbrazilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-o-methyl brazilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-o-methyl brazilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sappan Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
111254-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
111254-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methylbrazilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-O-Methylbrazilin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2207721
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2207721
Role
alias
Source
HERB_v2
Preferred
No
Name
SU ＭＵ
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3'-o-methylbrazilin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-O-Methylbrazilin苏木SU MUSappan Caesalpinia(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,10-triol(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,10-triol111254-30-9CHEMBL2207721SU ＭＵ
Cross References
Trusted external identifiers retained for this final record.
Cas
111254-30-9
Herb
HBIN009341
Npass
NPC87794
Tcmid
1415230096
Sym Map
SMIT20914
Tcm Id
801124346
Pub Chem
13846641
Tcmbank
TCMBANKIN040945TCMBANKIN043203
Etcm Ingredient
3'-O-Methyl brazilin
Itcmdb Generated
ITX-INGREDIENT-7F3EB905C58AITX-INGREDIENT-B85B4539CA3CITX-INGREDIENT-BAF0CEFD1CCE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53831
Jx
1.86139
Jy
1.93475
Bic
0.7142
Cic
0.92112
Phi
2.91045
Sic
0.79344
Log D
2.159
Sc 0
22
Sc 1
25
Sc 2
39
Type
Other ingredients
Alog P
2.159
Chi 0
15.4828
Chi 1
10.515
Chi 2
10.3057
In Ch I
InChI=1S/C17H16O5/c1-21-15-4-9-7-17(20)8-22-14-5-10(18)2-3-11(14)16(17)12(9)6-13(15)19/h2-6,16,18-20H,7-8H2,1H3/t16-,17+/m0/s1
Mol Wt
300.3099999999999
Pmi X
138.206
Cas Id
111254-30-9
Energy
52.52
Sc 3 C
12
Sc 3 P
56
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@@](O[H])(C([H])([H])c(c([H])c(OC([H])([H])[H])c(O[H])c2[H])c23)[C@@]34[H])c4c([H])c1[H]
Zagreb
128
37 Flag
37
Chi 3 C
2.19535
Chi 3 P
9.0295
Chi V 0
12.0365
Chi V 1
7.09541
Chi V 2
5.94704
C Count
17
Kappa 1
15.5232
Kappa 2
5.52268
Kappa 3
2.42346
Mol Log P
1.9179
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
79.409
Chi 3 Ch
0
Dipole X
1.17545
Dipole Y
-3.35319
Dipole Z
-0.42814
Iac Mean
1.42959
In Ch Ikey
RDWWRPSMRUBPHK-DLBZAZTESA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.757
Chi V 3 C
1.03654
Chi V 3 P
4.57139
Es Sum D O
0
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
2
Hbd Count
2
Iac Total
54.3247
Jurs Rasa
0.61594
Jurs Rncg
0.19231
Jurs Rncs
7.58302
Jurs Rpcg
0.16384
Jurs Rpcs
1.10805
Jurs Rpsa
0.38405
Jurs Sasa
456.428
Jurs Tasa
281.137
Jurs Tpsa
175.291
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
71.542
Shadow Xz
55.1331
Shadow Yz
36.5107
Shadow Nu
2.32004
Tcm Name2
SU MU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/14159.mol2
Reference
1302, 1521, 4494
Chi V 3 Ch
0
Dipole Mag
3.57894
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
30.657
Es Sum Ss O
10.781
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8723
Kappa 2 Am
4.61567
Kappa 3 Am
1.9496
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.306
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.764
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
Es Sum S Ch3
1.499
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.274
Jurs Dpsa 3
74.4613
Jurs Fnsa 1
0.66133
Jurs Fnsa 2
-1.32758
Jurs Fnsa 3
-0.14655
Jurs Fpsa 1
0.33866
Jurs Fpsa 2
0.21662
Jurs Fpsa 3
0.01659
Jurs Pnsa 1
301.851
Jurs Pnsa 2
-605.944
Jurs Pnsa 3
-66.8873
Jurs Ppsa 1
154.577
Jurs Ppsa 3
7.57405
Jurs Wnsa 1
137.773
Jurs Wnsa 2
-276.57
Jurs Wnsa 3
-30.5292
Jurs Wpsa 1
70.5531
Jurs Wpsa 3
3.457
Num Pi Bonds
0
Tcm Name En
Sappan Caesalpinia
Admet Psa 2 D
80.306
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
0.579
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.289
Es Sum Sss Nh
0
Es Sum Ssss C
-1.051
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.159
Admet Ext Ppb
-3.75721
Drug Likeness
0.75
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
0
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.01702
Shadow Xyfrac
0.55555
Shadow Xzfrac
0.63037
Shadow Yzfrac
0.65778
Strain Energy
34.47
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
462.349
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2447
Shadow Ylength
9.04021
Shadow Zlength
6.13985
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2[C@@H]3C4=C(C=C(C=C4)O)OC[C@@]3(CC2=C1)O)O
Molecular Savol
408.129
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.78405
Admet Solubility
-3.029
Canonical Smiles
COC1=C(C=C2C3C4=C(C=C(C=C4)O)OCC3(CC2=C1)O)O
Herb Alias Names
3'-O-Methylbrazilin(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,10-triol(6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,10-triolCHEMBL2207721111254-30-9
Minimized Energy
18.05
Molecular Weight
300.100
Molecular Volume
232.55
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.575
Admet Ext Hepatotoxic
-1.49984
Admet Unknown Alog P98
0
Molecular Surface Area
282.44
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.292
Admet Ext Ppb Applicability#Md
11.3073
Fda Maximum Daily Dose (Fdamdd)
0.968
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.307
Admet Ext Ppb Applicability#Mdpvalue
0.33267
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.6757
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016506
Quantitative Estimate Of Drug Likeness（Qed）
0.750