ITCMDBv1
IngredientID 5827

(4ar,5r,8r,8ar)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one

C15H20O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5827
Core Entity Id
9664
Source Entity Count
1
Preferred Name
(4ar,5r,8r,8ar)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one
Name En
Pubchem Id
10683031
Smiles Canonical
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
Molecular Formula
C15H20O4
Molecular Weight
264.3210
Inchikey
QXEXMTIZXNCRJO-QPKOPYBWSA-N
Inchi
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1
Isomeric Smiles
CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3(C2)C)O)(C)O
Cas Id
Ob Score
59.5196
Mol Logp
1.8550
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.7500
Polar Surface Area
70.6700
Molecular Volume
223.9700
Alogp
1.2730

Names

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

Name
(4Ar,5R,8R,8Ar)-5,8-Dihydroxy-3,5,8A-Trimethyl-6,7,8,9-Tetrahydro-4Ah-Benzo[F]Benzofuran-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f]benzofuran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4ar,5r,8r,8ar)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4ar,5r,8r,8ar)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4AR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-5,6,7,8,8a,9-hexahydronaphtho[2,3-b]furan-4(4aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4AR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-5,6,7,8,8a,9-hexahydronaphtho[2,3-b]furan-4(4aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzoxol-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
217817-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
217817-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761547
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761547
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174471
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174471
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513604
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513604
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curcolonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcolonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701114667
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701114667
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8669
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8669
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0004879
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0004879
Role
alias
Source
itcmdb_public
Preferred
No
Name
curcolonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4AR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-5,6,7,8,8a,9-hexahydronaphtho[2,3-b]furan-4(4aH)-one(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzoxol-4-one217817-09-9AKOS040761547CHEBI:174471CHEMBL513604CurcolonolDTXSID701114667HY-N8669starbld0004879莪朮温郁金Curcuma wenyujinCurcuma8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010228
Npass
NPC10180
Tcmid
37877
Tcmsp
MOL004244
Sym Map
SMIT06199
Pub Chem
10683031
Tcmbank
TCMBANKIN013129TCMBANKIN002061
Etcm Ingredient
Curcolonol
Itcmdb Generated
ITX-INGREDIENT-9F67A3957722ITX-INGREDIENT-ED16EFB35EEB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72161
Jx
2.12449
Jy
2.20266
Bic
0.80646
Cic
0.52631
Phi
2.51098
Sic
0.8761
Log D
1.273
Sc 0
19
Sc 1
21
Sc 2
35
Type
Other ingredients
Alog P
1.273
Chi 0
13.9996
Chi 1
8.77151
Chi 2
9.36709
In Ch I
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1
Mol Wt
264.3209999999999
Pmi X
117.87
Energy
57.85
Sc 3 C
14
Sc 3 P
50
Smiles
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
Zagreb
112
37 Flag
37
Chi 3 C
2.73663
Chi 3 P
7.92898
Chi V 0
11.5643
Chi V 1
6.78804
Chi V 2
6.60839
C Count
15
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
1.84319
Mol Log P
1.85502
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.372
Chi 3 Ch
0
Dipole X
0.18478
Dipole Y
-3.00225
Dipole Z
-0.4322
Iac Mean
1.36125
In Ch Ikey
QXEXMTIZXNCRJO-QPKOPYBWSA-N
Is Chiral
0
Ob Score
59.51959959.5195994759.52
Suppress
0
Tcm Name
莪朮
Admet Bbb
-0.892
Chi V 3 C
1.77677
Chi V 3 P
5.0677
Es Sum D O
12.768
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.68996
Jurs Rncg
0.2477
Jurs Rncs
10.2448
Jurs Rpcg
0.31242
Jurs Rpcs
1.28281
Jurs Rpsa
0.31003
Jurs Sasa
406.416
Jurs Tasa
280.412
Jurs Tpsa
126.004
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
63.7291
Shadow Xz
40.7615
Shadow Yz
35.271
Shadow Nu
1.84973
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/curcolonol.mol2
Chi V 3 Ch
0
Dipole Mag
3.03881
Es Sum Aa N
0
Es Sum Aa O
5.474
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.955
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8813
Kappa 2 Am
3.70372
Kappa 3 Am
1.56189
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.587
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.076
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.085
Es Sum S Ch3
5.436
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-232.517
Jurs Dpsa 3
55.9761
Jurs Fnsa 1
0.78605
Jurs Fnsa 2
-1.24554
Jurs Fnsa 3
-0.12801
Jurs Fpsa 1
0.21394
Jurs Fpsa 2
0.11752
Jurs Fpsa 3
0.00972
Jurs Pnsa 1
319.466
Jurs Pnsa 2
-506.204
Jurs Pnsa 3
-52.0236
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
3.95246
Jurs Wnsa 1
129.836
Jurs Wnsa 2
-205.729
Jurs Wnsa 3
-21.1432
Jurs Wpsa 1
35.3376
Jurs Wpsa 3
1.60634
Num Pi Bonds
0
Tcm Name En
Curcuma
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
Admet Psa 2 D
71.486
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.47
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.146
Es Sum Sss Nh
0
Es Sum Ssss C
-1.706
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.273
Admet Ext Ppb
-2.17353
Drug Likeness
0.75
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
20
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.43826
Shadow Xyfrac
0.72178
Shadow Xzfrac
0.66922
Shadow Yzfrac
0.73891
Strain Energy
11.08
Es Count Ss Ch2
3
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
264.136
Molecular Sasa
422.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6144
Shadow Ylength
8.31834
Shadow Zlength
5.73833
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3(C2)C)O)(C)O
Molecular Savol
366.458
Molecule Weight
264.35
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.64779
Admet Solubility
-2.341
Canonical Smiles
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
Herb Alias Names
Curcolonol217817-09-9(4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one(4AR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-5,6,7,8,8a,9-hexahydronaphtho[2,3-b]furan-4(4aH)-onestarbld0004879CHEMBL513604CHEBI:174471DTXSID701114667HY-N8669AKOS040761547
Minimized Energy
46.77
Molecular Weight
264.140
Molecular Volume
223.97
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
131.232
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.85
Admet Ext Hepatotoxic
-2.5839
Admet Unknown Alog P98
0
Molecular Surface Area
282.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
70.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.31
Admet Ext Ppb Applicability#Md
12.2957
Fda Maximum Daily Dose (Fdamdd)
0.867
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.5134
Admet Ext Ppb Applicability#Mdpvalue
0.0465
Molecular Fractional Polar Surface Area
0.25
Admet Ext Hepatotoxic Applicability#Md
12.4549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.750