Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 9Ingredient: 1Meta-analysis: 2Reference: 3Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20672
- Core Entity Id
- 26158
- Source Entity Count
- 1
- Preferred Name
- Gossypol
- Name En
- Pubchem Id
- 3503
- Smiles Canonical
- CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
- Molecular Formula
- C30H30O8
- Molecular Weight
- 518.5620
- Inchikey
- QBKSWRVVCFFDOT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
- Isomeric Smiles
- CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.3822
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1310
- Polar Surface Area
- 155.5200
- Molecular Volume
- 417.7700
- Alogp
- 6.5920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gossypol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-gossypol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-gossypol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gossypol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
棣棠花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI TANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Kerria Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Gossypol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Gossypol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Gossypol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Gossypol
Role
alias
Source
HERB_v2
Preferred
No
Name
303-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
303-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-[5-methanoyl-1-methyl-3,6,7-tris(oxidanyl)-8-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
90141-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
90141-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
A820340
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pogosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pogosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tash 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tash 1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-gossypol棣棠花DI TANG HUAJapanese Kerria Flower(+)-Gossypol(R)-(-)-Gossypol(R)-Gossypol303-45-77-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde7-[5-methanoyl-1-methyl-3,6,7-tris(oxidanyl)-8-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde90141-22-3A820340PogosinTash 1
Cross References
Trusted external identifiers retained for this final record.
Hit
C0112
Herb
HBIN028351HBIN028352
Npass
NPC68441NPC94269
Tcmid
230948966
Sym Map
SMIT15675
Tcm Id
3910
Pub Chem
3503
Tcmbank
TCMBANKIN053325TCMBANKIN059926
Etcm Ingredient
Gossypol
Itcmdb Generated
ITX-INGREDIENT-2906CCB81825ITX-INGREDIENT-BC1353351132
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51108
Jx
2.2269
Jy
2.29034
Bic
0.6101
Cic
1.73684
Phi
7.00427
Sic
0.66904
Log D
6.589
Sc 0
38
Sc 1
41
Sc 2
64
Type
Other ingredients
Alog P
6.592
Chi 0
28.3754
Chi 1
17.7919
Chi 2
17.0047
In Ch I
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Mol Wt
518.5620000000004
Pmi X
386.012
Energy
157.54
Sc 3 C
20
Sc 3 P
96
Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)Oc1(O[H])c(C(=O)[H])c(c(O[H])c(c2c(O[H])c(c(C(=O)[H])c(O[H])c(O[H])c3C([H])(C([H])([H])[H])C([H])([H])[H])c3c([H])c2C([H])([H])[H])c(C([H])([H])[H])c4[H])c4c(C([H])(C([H])([H])[H])C([H])([H])[H])c1O[H]
Zagreb
210
Chi 3 C
3.50376
Chi 3 P
15.1473
Chi V 0
21.9639
Chi V 1
12.1818
Chi V 2
10.2735
Kappa 1
30.9471
Kappa 2
11.707
Kappa 3
4.92187
Mol Log P
6.382240000000009
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
145.905
Chi 3 Ch
0
Dipole X
0.52842
Dipole Y
-0.3183
Dipole Z
-0.08024
Iac Mean
1.40491
In Ch Ikey
QBKSWRVVCFFDOT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
棣棠花
Chi V 3 C
1.88444
Chi V 3 P
7.22476
Es Sum D O
24.001
Es Sum T N
0
E Adj Equ
652.982
E Adj Mag
896
Hba Count
2
Hbd Count
6
Iac Total
95.534
Jurs Rasa
0.6699
Jurs Rncg
0.1089
Jurs Rncs
1.28362
Jurs Rpcg
0.13616
Jurs Rpcs
2.99266
Jurs Rpsa
0.33009
Jurs Sasa
696.564
Jurs Tasa
466.629
Jurs Tpsa
229.936
Num Atoms
38
Num Bonds
41
Num Rings
4
Shadow Xy
145.662
Shadow Xz
64.1929
Shadow Yz
37.4566
Shadow Nu
3.86331
Tcm Name2
DI TANG HUA
V Adj Equ
454.217
V Adj Mag
521.319
Mol2 Path
/TCM_database/2003_3d_all/3561.mol2
Reference
4, 5, 6, 658, 5508
Chi V 3 Ch
0
Dipole Mag
0.62208
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
65.625
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.5325
Kappa 2 Am
9.6672
Kappa 3 Am
3.8886
Num Hdonors
6
Num Chains
15
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.312
Es Sum Aa Nh
0
Es Sum Aaa C
0.746
Es Sum Aas C
-1.695
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.681
Es Sum Dss C
0
Es Sum S Ch3
10.541
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-456.97
Jurs Dpsa 3
106.262
Jurs Fnsa 1
0.82801
Jurs Fnsa 2
-2.73382
Jurs Fnsa 3
-0.13512
Jurs Fpsa 1
0.17198
Jurs Fpsa 2
0.19326
Jurs Fpsa 3
0.01743
Jurs Pnsa 1
576.767
Jurs Pnsa 2
-1904.28
Jurs Pnsa 3
-94.1134
Jurs Ppsa 1
119.797
Jurs Ppsa 3
12.1481
Jurs Wnsa 1
401.755
Jurs Wnsa 2
-1326.45
Jurs Wnsa 3
-65.5561
Jurs Wpsa 1
83.4463
Jurs Wpsa 3
8.4619
Num Pi Bonds
0
Tcm Name En
Japanese Kerria Flower
Admet Psa 2 D
159.494
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
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.547
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
6.592
Admet Ext Ppb
0.445256
Drug Likeness
0.131
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
6
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
8
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
22
Organic Count
38
Rad Of Gyration
3.921
Shadow Xyfrac
0.7145
Shadow Xzfrac
0.71191
Shadow Yzfrac
0.70981
Strain Energy
137.48
Es Count Ss Ch2
0
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
518.194
Molecular Sasa
728.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.6642
Shadow Ylength
10.9227
Shadow Zlength
4.83113
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
Molecular Savol
645.003
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.57083
Admet Solubility
-7.157
Canonical Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
Herb Alias Names
303-45-790141-22-3(-)-GossypolPogosin(+)-GossypolTash 1(R)-Gossypol(R)-(-)-Gossypol(+/-)-Gossypol
Minimized Energy
20.06
Molecular Weight
518.190
Molecular Volume
417.77
Molecular Weight
518.554518.6 g/mol
Molecule Formula
C30H30O8
Num Macro Chains
0
Molecular Formula
C30H30O8
Molecular Formula
C30H30O8
Molecular Formula
C30H30O8
Num Rotatable Bonds
5
Num Aromatic Bonds
22
Num Aromatic Rings
4
Num Explicit Atoms
38
Num Explicit Bonds
41
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
283.339
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-5.411
Admet Ext Hepatotoxic
1.06652
Admet Unknown Alog P98
0
Molecular Surface Area
526.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
155.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.389
Admet Ext Ppb Applicability#Md
14.0144
Fda Maximum Daily Dose (Fdamdd)
0.976
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4552
Admet Ext Ppb Applicability#Mdpvalue
0.000098
Molecular Fractional Polar Surface Area
0.295
Admet Ext Hepatotoxic Applicability#Md
10.2025
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009178
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.056938
Quantitative Estimate Of Drug Likeness（Qed）
0.131