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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32161
- Core Entity Id
- 38936
- Source Entity Count
- 1
- Preferred Name
- Rubioncolin b
- Name En
- Pubchem Id
- 14777446
- Smiles Canonical
- CC1(C23C(C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)OC2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C
- Molecular Formula
- C31H24O10
- Molecular Weight
- 556.5230
- Inchikey
- XKMQEXKAMXHKQU-JPYDJGNCSA-N
- Inchi
- InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1
- Isomeric Smiles
- CC1([C@]23[C@@H](C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)O[C@H]2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C
- Cas Id
- Ob Score
- 18.6707
- Mol Logp
- 4.6613
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2650
- Polar Surface Area
- 137.8200
- Molecular Volume
- 416.4000
- Alogp
- 4.1770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubioncolin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubioncolin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubioncolin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rubioncolin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2115880
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2115880
Role
alias
Source
itcmdb_public
Preferred
No
Name
rubioncolin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
InChI=1/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1SCHEMBL2115880
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042590
Tcmid
19021
Tcmsp
MOL006168
Sym Map
SMIT07827
Tcm Id
1060
Pub Chem
14777446
Tcmbank
TCMBANKIN046913
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.07084
Jx
1.59685
Jy
1.67819
Bic
0.68639
Cic
1.2867
Phi
5.44641
Sic
0.75983
Log D
4.038
Sc 0
41
Sc 1
47
Sc 2
76
Type
Other ingredients
Alog P
4.177
Chi 0
29.0073
Chi 1
19.5846
Chi 2
19.0285
In Ch I
InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1
Mol Wt
556.5230000000003
Pmi X
570.494
Energy
165.68
Sc 3 C
25
Sc 3 P
121
Smiles
CC1(C23C(C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)OC2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C
Zagreb
246
37 Flag
37
Chi 3 C
3.92943
Chi 3 P
17.8349
Chi V 0
22.4339
Chi V 1
12.8887
Chi V 2
10.7646
C Count
31
Kappa 1
29.6967
Kappa 2
10.5332
Kappa 3
3.94508
Mol Log P
4.661300000000003
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
141.452
Chi 3 Ch
0
Dipole X
-2.40346
Dipole Y
-3.12042
Dipole Z
-2.21547
Iac Mean
1.45562
In Ch Ikey
XKMQEXKAMXHKQU-JPYDJGNCSA-N
Is Chiral
0
Ob Score
18.67067418.6706741718.671
Suppress
0
Chi V 3 C
1.96189
Chi V 3 P
8.54251
Es Sum D O
40.277
Es Sum T N
0
E Adj Equ
798.476
E Adj Mag
1101.68
Hba Count
8
Hbd Count
2
Iac Total
94.6154
Jurs Rasa
0.73377
Jurs Rncg
0.09914
Jurs Rncs
3.03827
Jurs Rpcg
0.14143
Jurs Rpcs
1.16148
Jurs Rpsa
0.26622
Jurs Sasa
670.815
Jurs Tasa
492.23
Jurs Tpsa
178.585
Num Atoms
41
Num Bonds
47
Num Rings
7
Shadow Xy
133.612
Shadow Xz
66.4355
Shadow Yz
50.7559
Shadow Nu
2.38973
V Adj Equ
522.837
V Adj Mag
616.131
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/rubioncolin B.mol2
Chi V 3 Ch
0
Dipole Mag
4.51905
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
22.711
Es Sum Ss O
29.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.0557
Kappa 2 Am
8.57023
Kappa 3 Am
3.06763
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
13.503
Es Sum Aa Nh
0
Es Sum Aaa C
1.506
Es Sum Aas C
-0.551
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.428
Es Sum S Ch3
5.661
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.526
Jurs Dpsa 3
82.0863
Jurs Fnsa 1
0.68747
Jurs Fnsa 2
-2.492
Jurs Fnsa 3
-0.10001
Jurs Fpsa 1
0.31252
Jurs Fpsa 2
0.65304
Jurs Fpsa 3
0.02236
Jurs Pnsa 1
461.171
Jurs Pnsa 2
-1671.67
Jurs Pnsa 3
-67.0866
Jurs Ppsa 1
209.645
Jurs Ppsa 3
14.9997
Jurs Wnsa 1
309.36
Jurs Wnsa 2
-1121.38
Jurs Wnsa 3
-45.0027
Jurs Wpsa 1
140.633
Jurs Wpsa 3
10.062
Num Pi Bonds
0
Admet Psa 2 D
138.183
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.478
Es Sum Sss Nh
0
Es Sum Ssss C
-3.051
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
2
Admet Alog P98
4.177
Admet Ext Ppb
-0.354366
Drug Likeness
0.265
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
4
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
3
Es Count S Ch3
4
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
34
Organic Count
41
Rad Of Gyration
4.21294
Shadow Xyfrac
0.69711
Shadow Xzfrac
0.61982
Shadow Yzfrac
0.63284
Strain Energy
114.27
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
556.137
Molecular Sasa
708.509
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0044
Shadow Ylength
11.9757
Shadow Zlength
6.69715
Admet Bbb Level
4
Isomeric Smiles
CC1([C@]23[C@@H](C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)O[C@H]2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C
Molecular Savol
630.933
Molecule Weight
562.61
Num Atom Classes
40
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09683
Admet Solubility
-6.743
Canonical Smiles
CC1(C23C(C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)OC2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C
Herb Alias Names
SCHEMBL2115880InChI=1/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1
Minimized Energy
51.41
Molecular Volume
416.4
Molecular Weight
556.5 g/mol
Num Macro Chains
0
Molecular Formula
C31H24O10
Molecular Formula
C31H24O10
Num Rotatable Bonds
2
Num Aromatic Bonds
22
Num Aromatic Rings
4
Num Explicit Atoms
41
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
198.326
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.525
Admet Ext Hepatotoxic
0.939293
Admet Unknown Alog P98
0
Molecular Surface Area
510.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
137.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.279
Admet Ext Ppb Applicability#Md
13.7505
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3712
Admet Ext Ppb Applicability#Mdpvalue
0.000313
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
13.6475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0