ITCMDBv1
IngredientID 13475

Calophyllin b

C18H16O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13475
Core Entity Id
18147
Source Entity Count
1
Preferred Name
Calophyllin b
Name En
Pubchem Id
5281624
Smiles Canonical
CC(C)=CCc1ccc2c(=O)c3c(O)cccc3oc2c1O
Molecular Formula
C18H16O4
Molecular Weight
296.3220
Inchikey
APHJPNXEBUUMKB-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C
Cas Id
Ob Score
Mol Logp
3.8661
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.5560
Polar Surface Area
66.7600
Molecular Volume
226.7200
Alogp
4.3360

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Calophyllin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calophyllin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calophyllin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calophyllin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HAI TANG GUO;Calophyllum austroindium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kalofilum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
17623-60-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
17623-60-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYRA
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYRA
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10054
Role
alias
Source
HERB_v2
Preferred
No
Name
C10054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3327
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3327
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415159
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415159
Role
alias
Source
itcmdb_public
Preferred
No
Name
guanandin
Role
alias
Source
HERB_v2
Preferred
No
Name
guanandin
Role
alias
Source
itcmdb_public
Preferred
No
Name
海棠果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI TANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
calophyllin b;6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

HAI TANG GUO;Calophyllum austroindiumKalofilum1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one17623-60-86-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone6-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthoneAC1NQYRAC10054CHEBI:3327DTXSID40415159guanandin海棠果HAI TANG GUOcalophyllin b;6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019406HBIN012018
Npass
NPC273560
Tcmid
298931581
Sym Map
SMIT22794
Pub Chem
5281624
Tcmbank
TCMBANKIN052216TCMBANKIN027799TCMBANKIN058796
Etcm Ingredient
6-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthone
Itcmdb Generated
ITX-INGREDIENT-0F5D9F617934ITX-INGREDIENT-41817ADF1390ITX-INGREDIENT-6A257596D6F6ITX-INGREDIENT-D3BB65E8534F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64124
Jx
2.0418
Jy
2.11547
Bic
0.72824
Cic
0.81818
Phi
3.66204
Sic
0.81652
Log D
3.99
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
4.336
Chi 0
15.853
Chi 1
10.4861
Chi 2
9.83589
In Ch I
InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3
Mol Wt
296.322
Pmi X
91.1915
Energy
28.4
Sc 3 C
9
Sc 3 P
48
Smiles
c1([H])c([H])c(Oc(c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c2[H])c2C3=O)c3c(O[H])c1[H]
Zagreb
118
Chi 3 C
1.74546
Chi 3 P
8.24761
Chi V 0
12.3821
Chi V 1
7.01476
Chi V 2
5.51703
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
3.866100000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
84.447
Chi 3 Ch
0
Dipole X
3.26954
Dipole Y
3.28227
Dipole Z
-0.00031
Iac Mean
1.37796
In Ch Ikey
APHJPNXEBUUMKB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
海棠果
Admet Bbb
0.113
Chi V 3 C
0.80684
Chi V 3 P
3.63321
Es Sum D O
12.495
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
2
Iac Total
52.3626
Jurs Rasa
0.73071
Jurs Rncg
0.19983
Jurs Rncs
7.83643
Jurs Rpcg
0.26702
Jurs Rpcs
1.99933
Jurs Rpsa
0.26928
Jurs Sasa
480.599
Jurs Tasa
351.179
Jurs Tpsa
129.42
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.2082
Shadow Xz
44.1861
Shadow Yz
21.1101
Shadow Nu
4.56143
Tcm Name2
HAI TANG GUO;Calophyllum austroindium
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1097.mol2
Reference
658, 1319, 5050
Chi V 3 Ch
0
Dipole Mag
4.63284
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
20.241
Es Sum Ss O
5.655
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6583
Kappa 2 Am
5.4962
Kappa 3 Am
2.51484
Num Hdonors
2
Num Chains
5
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
7.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.337
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.991
Es Sum Dss C
0.794
Es Sum S Ch3
3.961
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-386.887
Jurs Dpsa 3
59.8445
Jurs Fnsa 1
0.9025
Jurs Fnsa 2
-1.62611
Jurs Fnsa 3
-0.11371
Jurs Fpsa 1
0.09749
Jurs Fpsa 2
0.07323
Jurs Fpsa 3
0.01081
Jurs Pnsa 1
433.743
Jurs Pnsa 2
-781.503
Jurs Pnsa 3
-54.6455
Jurs Ppsa 1
46.8561
Jurs Ppsa 3
5.19905
Jurs Wnsa 1
208.456
Jurs Wnsa 2
-375.589
Jurs Wnsa 3
-26.2626
Jurs Wpsa 1
22.519
Jurs Wpsa 3
2.49865
Num Pi Bonds
0
Tcm Name En
Kalofilum
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.561
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
4
Num H Donors
2
Admet Alog P98
4.337
Admet Ext Ppb
1.95761
Drug Likeness
0.556
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.63798
Shadow Xyfrac
0.6907
Shadow Xzfrac
0.8376
Shadow Yzfrac
0.78055
Strain Energy
31.04
Es Count Ss Ch2
1
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
296.105
Molecular Sasa
487.547
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5122
Shadow Ylength
7.9527
Shadow Zlength
3.40072
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C
Molecular Savol
431.967
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.371799
Admet Solubility
-4.769
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C
Herb Alias Names
6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone17623-60-81,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-oneC10054guanandinAC1NQYRACHEBI:3327DTXSID404151596-(3-Methyl-2-butenyl)-1,5-dihydroxyxanthone
Minimized Energy
-2.64
Molecular Weight
296.100
Molecular Volume
226.72
Molecular Weight
296.317
Num Macro Chains
0
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.681
Admet Ext Hepatotoxic
2.88526
Admet Unknown Alog P98
0
Molecular Surface Area
295.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
10.4291
Fda Maximum Daily Dose (Fdamdd)
0.176
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7185
Admet Ext Ppb Applicability#Mdpvalue
0.765673
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
10.9594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036815
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007047
Quantitative Estimate Of Drug Likeness（Qed）
0.556