Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 15Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15264
- Core Entity Id
- 20132
- Source Entity Count
- 1
- Preferred Name
- Corybulbine
- Name En
- Pubchem Id
- 10316181
- Smiles Canonical
- COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)[C@H](C)[C@H]21
- Molecular Formula
- C21H25NO4
- Molecular Weight
- 355.4340
- Inchikey
- OBVLTWCOTSTMNM-FKIZINRSSA-N
- Inchi
- InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC
- Cas Id
- 518-77-4
- Ob Score
- 26.1306
- Mol Logp
- 3.6345
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9110
- Polar Surface Area
- 51.1600
- Molecular Volume
- 298.4000
- Alogp
- 3.6930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Corybulbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corybulbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corybulbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corybulbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
corybulbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13abeta-Berbin-3-ol, 2,9,10-trimethoxy-13alpha-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
13abeta-Berbin-3-ol, 2,9,10-trimethoxy-13alpha-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
518-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7P0E484I6E
Role
alias
Source
HERB_v2
Preferred
No
Name
7P0E484I6E
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYBULBINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYBULBINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYBULBINE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYBULBINE, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYDALIS-G
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYDALIS-G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corybulbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Corybulbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-CORYBULBINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-CORYBULBINE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7P0E484I6E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7P0E484I6E
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Corybulbine13abeta-Berbin-3-ol, 2,9,10-trimethoxy-13alpha-methyl-518-77-47P0E484I6ECORYBULBINE [MI]CORYBULBINE, (+)-CORYDALIS-GCorybulbinD-CORYBULBINEUNII-7P0E484I6E
Cross References
Trusted external identifiers retained for this final record.
Cas
518-77-4
Herb
HBIN021536HBIN021537
Npass
NPC163436
Tcmid
385564098
Tcmsp
MOL004194
Sym Map
SMIT06156SMIT14759
Pub Chem
10316181
Tcmbank
TCMBANKIN010848TCMBANKIN060362
Etcm Ingredient
(+)-Corybulbine
Itcmdb Generated
ITX-INGREDIENT-1158818CC1ACITX-INGREDIENT-1C8676CBED3D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8441
Jx
1.77698
Jy
1.85228
Bic
0.74944
Cic
0.85633
Phi
4.58654
Sic
0.81781
Log D
3.682
Sc 0
26
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.693
Chi 0
18.4219
Chi 1
12.5832
Chi 2
11.196
In Ch I
InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1
Mol Wt
355.4340000000001
Pmi X
148.901
Cas Id
518-77-4
Energy
39.52
Sc 3 C
11
Sc 3 P
64
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2[C@]3([H])C([H])([H])[H])[C@]34[H])c4c([H])c1OC([H])([H])[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.75026
Chi 3 P
10.5604
Chi V 0
15.7046
Chi V 1
8.9619
Chi V 2
7.04571
C Count
21
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.23437
Mol Log P
3.634500000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.057
Chi 3 Ch
0
Dipole X
-3.27388
Dipole Y
1.34645
Dipole Z
0.82035
Iac Mean
1.43056
In Ch Ikey
OBVLTWCOTSTMNM-FKIZINRSSA-N
Is Chiral
0
Ob Score
26.1306371926.131
Suppress
0
Tcm Name
延胡索
Admet Bbb
0.181
Chi V 3 C
0.96085
Chi V 3 P
5.83111
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
72.9586
Jurs Rasa
0.8286
Jurs Rncg
0.17971
Jurs Rncs
8.51088
Jurs Rpcg
0.17536
Jurs Rpcs
1.10121
Jurs Rpsa
0.17139
Jurs Sasa
531.671
Jurs Tasa
440.544
Jurs Tpsa
91.1273
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
96.9523
Shadow Xz
55.1914
Shadow Yz
34.9097
Shadow Nu
2.76931
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/corybulbine.mol2
Chi V 3 Ch
0
Dipole Mag
3.63375
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
10.143
Es Sum Ss O
16.522
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6437
Kappa 2 Am
6.75878
Kappa 3 Am
2.71196
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.015
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.337
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
7.234
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.493
Jurs Dpsa 1
20.4578
Jurs Dpsa 3
49.7493
Jurs Fnsa 1
0.48076
Jurs Fnsa 2
-0.95814
Jurs Fnsa 3
-0.07162
Jurs Fpsa 1
0.51923
Jurs Fpsa 2
0.32436
Jurs Fpsa 3
0.02195
Jurs Pnsa 1
255.607
Jurs Pnsa 2
-509.411
Jurs Pnsa 3
-38.0755
Jurs Ppsa 1
276.064
Jurs Ppsa 3
11.6738
Jurs Wnsa 1
135.899
Jurs Wnsa 2
-270.839
Jurs Wnsa 3
-20.2437
Jurs Wpsa 1
146.775
Jurs Wpsa 3
6.20663
Num Pi Bonds
0
Tcm Name En
YAN HU SUO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
50.958
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.693
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.56
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.693
Admet Ext Ppb
-2.22052
Drug Likeness
0.911
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
0
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.41355
Shadow Xyfrac
0.64767
Shadow Xzfrac
0.6137
Shadow Yzfrac
0.64583
Strain Energy
35.19
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
355.178
Molecular Sasa
566.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7813
Shadow Ylength
9.48541
Shadow Zlength
5.69861
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC
Molecular Savol
493.441
Molecule Weight
353.5
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.77399
Admet Solubility
-4.973
Canonical Smiles
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC
Herb Alias Names
Corybulbin518-77-4UNII-7P0E484I6E7P0E484I6ED-CORYBULBINECORYDALIS-GCORYBULBINE [MI]CORYBULBINE, (+)-13abeta-Berbin-3-ol, 2,9,10-trimethoxy-13alpha-methyl-
Minimized Energy
4.33
Molecular Weight
355.180
Molecular Volume
298.4
Molecular Weight
355.427
Num Macro Chains
0
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.107
Admet Ext Hepatotoxic
0.294171
Admet Unknown Alog P98
0
Molecular Surface Area
370.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
10.2594
Fda Maximum Daily Dose (Fdamdd)
0.924
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2645
Admet Ext Ppb Applicability#Mdpvalue
0.829938
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
9.45731
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.247873
Quantitative Estimate Of Drug Likeness（Qed）
0.911