ITCMDBv1
IngredientID 17588

Dracorubin

C32H24O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17588
Core Entity Id
22720
Source Entity Count
1
Preferred Name
Dracorubin
Name En
Pubchem Id
160270
Smiles Canonical
CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CCC(O6)C7=CC=CC=C7
Molecular Formula
C32H24O5
Molecular Weight
488.5390
Inchikey
FWKBXSPDFCAHFN-DEOSSOPVSA-N
Inchi
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
Isomeric Smiles
CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7
Cas Id
Ob Score
Mol Logp
7.7427
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.1880
Polar Surface Area
53.9900
Molecular Volume
369.4100
Alogp
5.5250

Names

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

Name
Dracorubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dracorubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dracorubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dracorubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dracorubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6219-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6219-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4NCH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4NCH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6BI0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6BI0
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75200
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75200
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4714
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4714
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485799
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40977767
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40977767
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 372201
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 372201
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dracorubin; (s)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dracorubin; (s)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
龙血树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG XUE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dragontree
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2s)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one6219-63-2AC1L4NCHAC1Q6BI0C.I. 75200CHEBI:4714CHEMBL485799DTXSID40977767NSC 372201Dracorubin; (s)-form龙血树LONG XUE SHUDragontree

Cross References

Trusted external identifiers retained for this final record.

Cas
6219-63-2
Herb
HBIN024467HBIN024468
Npass
NPC184677
Tcmid
6578
Sym Map
SMIT23678
Tcm Id
4729
Pub Chem
160270
Tcmbank
TCMBANKIN037880TCMBANKIN034916TCMBANKIN052763
Etcm Ingredient
Dracorubin
Itcmdb Generated
ITX-INGREDIENT-58750D3F2B84ITX-INGREDIENT-7BCC02307AF8ITX-INGREDIENT-8841676A9515

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.35783
Jx
1.45426
Jy
1.50598
Bic
0.74391
Cic
0.85161
Phi
5.06022
Sic
0.83652
Log D
5.525
Sc 0
37
Sc 1
43
Sc 2
64
Type
Other ingredients
Alog P
5.525
Chi 0
25.0953
Chi 1
18.1185
Chi 2
16.6429
In Ch I
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
Mol Wt
488.5390000000003
Pmi X
676.522
Energy
55.95
Sc 3 C
15
Sc 3 P
95
Smiles
CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CCC(O6)C7=CC=CC=C7
Zagreb
214
37 Flag
37
Chi 3 C
2.36137
Chi 3 P
15.433
Chi V 0
20.2788
Chi V 1
12.1203
Chi V 2
9.19739
C Count
32
Kappa 1
25.934
Kappa 2
10.7666
Kappa 3
4.61119
Mol Log P
7.742720000000006
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
145.838
Chi 3 Ch
0
Dipole X
-1.33868
Dipole Y
-10.7885
Dipole Z
-0.53006
Iac Mean
1.31116
In Ch Ikey
FWKBXSPDFCAHFN-DEOSSOPVSA-N
Is Chiral
0
Suppress
0
Tcm Name
龙血树
Admet Bbb
0.715
Chi V 3 C
1.03862
Chi V 3 P
7.02644
Es Sum D O
12.865
Es Sum T N
0
E Adj Equ
671.244
E Adj Mag
896
Hba Count
5
Hbd Count
0
Iac Total
77.3588
Jurs Rasa
0.87332
Jurs Rncg
0.14851
Jurs Rncs
2.57787
Jurs Rpcg
0.17263
Jurs Rpcs
1.37598
Jurs Rpsa
0.12667
Jurs Sasa
651.297
Jurs Tasa
568.794
Jurs Tpsa
82.5025
Num Atoms
37
Num Bonds
43
Num Rings
7
Shadow Xy
137.325
Shadow Xz
50.2372
Shadow Yz
48.2537
Shadow Nu
3.65249
Tcm Name2
LONG XUE SHU
V Adj Equ
463.458
V Adj Mag
552.659
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/血竭/structure/dracorubin.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
10.8841
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
0
Es Sum Ss O
25.089
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.0971
Kappa 2 Am
8.47299
Kappa 3 Am
3.44358
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
7
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
21.795
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.488
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.628
Es Sum Dss C
3.664
Es Sum S Ch3
3.404
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.533
Jurs Dpsa 3
55.3867
Jurs Fnsa 1
0.68849
Jurs Fnsa 2
-1.6157
Jurs Fnsa 3
-0.06878
Jurs Fpsa 1
0.3115
Jurs Fpsa 2
0.33624
Jurs Fpsa 3
0.01626
Jurs Pnsa 1
448.415
Jurs Pnsa 2
-1052.29
Jurs Pnsa 3
-44.7956
Jurs Ppsa 1
202.882
Jurs Ppsa 3
10.5912
Jurs Wnsa 1
292.051
Jurs Wnsa 2
-685.356
Jurs Wnsa 3
-29.1752
Jurs Wpsa 1
132.136
Jurs Wpsa 3
6.898
Num Pi Bonds
0
Tcm Name En
Dragontree
Admet Psa 2 D
53.021
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.27
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
5.525
Admet Ext Ppb
3.24685
Drug Likeness
0.188
Es Count Aa Ch
11
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
4
Es Count Dss C
7
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
37
Organic Count
37
Rad Of Gyration
3.78819
Shadow Xyfrac
0.55849
Shadow Xzfrac
0.72272
Shadow Yzfrac
0.71678
Strain Energy
53.24
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
486.147
Molecular Sasa
699.668
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9338
Shadow Ylength
15.4316
Shadow Zlength
4.36245
Admet Bbb Level
0
Isomeric Smiles
CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7
Molecular Savol
623.416
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.02197
Admet Solubility
-7.376
Canonical Smiles
CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CCC(O6)C7=CC=CC=C7
Herb Alias Names
6219-63-2CHEBI:4714CHEMBL485799AC1L4NCHAC1Q6BI0NSC 372201(2s)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-oneC.I. 75200DTXSID40977767
Minimized Energy
2.71
Molecular Weight
488.160
Molecular Volume
369.41
Molecular Weight
488.5 g/mol
Num Macro Chains
0
Molecular Formula
C32H24O5
Molecular Formula
C32H24O5
Molecular Formula
C32H24O5
Num Rotatable Bonds
3
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
37
Num Explicit Bonds
43
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-7.737
Admet Ext Hepatotoxic
-1.85014
Admet Unknown Alog P98
0
Molecular Surface Area
448.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.096
Admet Ext Ppb Applicability#Md
11.5788
Fda Maximum Daily Dose (Fdamdd)
0.949
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6996
Admet Ext Ppb Applicability#Mdpvalue
0.217473
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
12.1595
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
8.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.188