ITCMDBv1
IngredientID 2537

(2r,3r,8r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one

C20H18O6

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Herb: 2Ingredient: 1Target: 13Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2537
Core Entity Id
6007
Source Entity Count
1
Preferred Name
(2r,3r,8r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Name En
Pubchem Id
10937119
Smiles Canonical
CC(=C)C1CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O
Molecular Formula
C20H18O6
Molecular Weight
354.3580
Inchikey
BXJXKUVJTJKXQK-MDASCCDHSA-N
Inchi
InChI=1S/C20H18O6/c1-9(2)14-7-12-15(25-14)8-13(22)16-17(23)18(24)19(26-20(12)16)10-3-5-11(21)6-4-10/h3-6,8,14,18-19,21-22,24H,1,7H2,2H3/t14-,18+,19-/m1/s1
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O
Cas Id
Ob Score
83.3105
Mol Logp
2.6547
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7180
Polar Surface Area
96.2200
Molecular Volume
270.2800
Alogp
3.1130

Names

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

Name
(2R,3R,8R)-3,5-Dihydroxy-2-(4-Hydroxyphenyl)-8-Isopropenyl-2,3,8,9-Tetrahydrofuro[2,3-H]Chromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,8r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,8r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro(2,3-h)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Furo(2,3-h)-1-benzopyran-4-one, 2,3,8,9-tetrahydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(1-methylethenyl)-, (2R,3R,8R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Furo(2,3-h)-1-benzopyran-4-one, 2,3,8,9-tetrahydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(1-methylethenyl)-, (2R,3R,8R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
612086-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
612086-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phellodensin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellodensin-a
Role
alias
Source
itcmdb_public
Preferred
No
Name
phellodensin-A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro(2,3-h)chromen-4-one(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one4H-Furo(2,3-h)-1-benzopyran-4-one, 2,3,8,9-tetrahydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(1-methylethenyl)-, (2R,3R,8R)-612086-81-4Phellodensin APhellodensin-a黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006450HBIN039446
Npass
NPC305367
Tcmid
17058
Tcmsp
MOL006417
Sym Map
SMIT08037
Pub Chem
10937119
Tcmbank
TCMBANKIN018986TCMBANKIN024034TCMBANKIN049827
Etcm Ingredient
(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-onephellodensin-A
Itcmdb Generated
ITX-INGREDIENT-5E96D7CB5AEDITX-INGREDIENT-AA606F047C0DITX-INGREDIENT-EADB468AE3A2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87314
Jx
1.74967
Jy
1.83113
Bic
0.74348
Cic
0.82729
Phi
4.02118
Sic
0.82399
Log D
2.926
Sc 0
26
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
3.113
Chi 0
18.585
Chi 1
12.3631
Chi 2
11.9914
In Ch I
InChI=1S/C20H18O6/c1-9(2)14-7-12-15(25-14)8-13(22)16-17(23)18(24)19(26-20(12)16)10-3-5-11(21)6-4-10/h3-6,8,14,18-19,21-22,24H,1,7H2,2H3/t14-,18+,19-/m1/s1
Mol Wt
354.3580000000001
Pmi X
270.318
Energy
61.95
Sc 3 C
12
Sc 3 P
62
Smiles
c12c(C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])O1)c(O[C@]([H])(c3c([H])c([H])c(O[H])c([H])c3[H])[C@@]([H])(O[H])C4=O)c4c(O[H])c2[H]
Zagreb
146
37 Flag
37
Chi 3 C
2.26197
Chi 3 P
10.4268
Chi V 0
14.0994
Chi V 1
8.25262
Chi V 2
6.67254
C Count
20
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.4464
Mol Log P
2.654700000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.96
Chi 3 Ch
0
Dipole X
-4.47809
Dipole Y
-1.45037
Dipole Z
0.38676
Iac Mean
1.43654
In Ch Ikey
BXJXKUVJTJKXQK-MDASCCDHSA-N
Is Chiral
0
Ob Score
83.3105496983.3105583.311
Suppress
0
Tcm Name
黄柏
Admet Bbb
-0.736
Chi V 3 C
0.98511
Chi V 3 P
4.79916
Es Sum D O
12.705
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
3
Hbd Count
3
Iac Total
63.208
Jurs Rasa
0.66869
Jurs Rncg
0.15634
Jurs Rncs
5.09256
Jurs Rpcg
0.19855
Jurs Rpcs
1.19889
Jurs Rpsa
0.3313
Jurs Sasa
531.675
Jurs Tasa
355.527
Jurs Tpsa
176.148
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
98.1332
Shadow Xz
49.3099
Shadow Yz
34.2908
Shadow Nu
3.67572
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/phellodensin-A.mol2
Reference
4722
Chi V 3 Ch
0
Dipole Mag
4.72296
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
30.152
Es Sum Ss O
11.757
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0833
Kappa 2 Am
6.12003
Kappa 3 Am
2.72028
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.456
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.658
Es Sum Aas N
0
Es Sum D Ch2
3.893
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.217
Es Sum S Ch3
1.845
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.039
Jurs Dpsa 3
81.9368
Jurs Fnsa 1
0.81601
Jurs Fnsa 2
-1.99256
Jurs Fnsa 3
-0.13893
Jurs Fpsa 1
0.18398
Jurs Fpsa 2
0.1845
Jurs Fpsa 3
0.01518
Jurs Pnsa 1
433.857
Jurs Pnsa 2
-1059.39
Jurs Pnsa 3
-73.8643
Jurs Ppsa 1
97.8181
Jurs Ppsa 3
8.07254
Jurs Wnsa 1
230.671
Jurs Wnsa 2
-563.253
Jurs Wnsa 3
-39.2718
Jurs Wpsa 1
52.0074
Jurs Wpsa 3
4.29196
Num Pi Bonds
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
97.607
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
0.471
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.659
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
3.113
Admet Ext Ppb
-6.15715
Drug Likeness
0.718
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.52769
Shadow Xyfrac
0.56622
Shadow Xzfrac
0.74165
Shadow Yzfrac
0.72727
Strain Energy
39.95
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.11
Molecular Sasa
524.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6328
Shadow Ylength
11.0863
Shadow Zlength
4.25298
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O
Molecular Savol
464.476
Molecule Weight
354.38
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.392706
Admet Solubility
-4.152
Canonical Smiles
CC(=C)C1CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O
Herb Alias Names
Phellodensin A612086-81-4(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one4H-Furo(2,3-h)-1-benzopyran-4-one, 2,3,8,9-tetrahydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(1-methylethenyl)-, (2R,3R,8R)-Phellodensin-a(2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro(2,3-h)chromen-4-one
Minimized Energy
22
Molecular Weight
354.110
Molecular Volume
270.28
Molecular Weight
354.38
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
2
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
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.312
Admet Ext Hepatotoxic
-4.82693
Admet Unknown Alog P98
0
Molecular Surface Area
331.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.308
Admet Ext Ppb Applicability#Md
12.3394
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6905
Admet Ext Ppb Applicability#Mdpvalue
0.041491
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
13.4422
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.718