ITCMDBv1
IngredientID 47663

(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide

C15H22O4

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Herb: 2Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
47663
Core Entity Id
90674
Source Entity Count
1
Preferred Name
(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide
Name En
Pubchem Id
163081951
Smiles Canonical
CC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@H](O)CC[C@@]3(C)O
Molecular Formula
C15H22O4
Molecular Weight
266.3330
Inchikey
BCMMNIMNKUKKCI-PGKPSXLWSA-N
Inchi
InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h10-12,16,18H,4-7H2,1-3H3/t10-,11+,12+,14+,15+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.4510
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
228.4300
Alogp
1.4510

Names

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

Name
(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide
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.

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.

Tcmbank
TCMBANKIN025855
Etcm Ingredient
(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide
Itcmdb Generated
ITX-INGREDIENT-E1AB4B722D71ITX-INGREDIENT-F597C65A0504

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57661
Jx
1.96482
Jy
2.03274
Bic
0.79066
Cic
0.67131
Phi
2.72764
Sic
0.84196
Log D
1.451
Sc 0
19
Sc 1
21
Sc 2
35
Alog P
1.451
Chi 0
13.9996
Chi 1
8.75467
Chi 2
9.42257
Pmi X
107.42
Energy
52.28
Sc 3 C
14
Sc 3 P
49
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])[C@@]2([H])C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])[C@@](O[H])(C([H])([H])[H])C1([H])[H]
Zagreb
112
37 Flag
37
Chi 3 C
2.78033
Chi 3 P
8.14966
Chi V 0
11.7714
Chi V 1
7.06586
Chi V 2
6.92248
C Count
15
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
1.9192
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
70.344
Chi 3 Ch
0
Dipole X
-5.9601
Dipole Y
-3.05408
Dipole Z
0.06999
Iac Mean
1.34021
Is Chiral
0
Tcm Name
莪朮
Admet Bbb
-0.779
Chi V 3 C
1.8208
Chi V 3 P
5.70696
Es Sum D O
11.688
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
54.9488
Jurs Rasa
0.61611
Jurs Rncg
0.24716
Jurs Rncs
10.2754
Jurs Rpcg
0.5451
Jurs Rpcs
4.73967
Jurs Rpsa
0.38388
Jurs Sasa
413.966
Jurs Tasa
255.052
Jurs Tpsa
158.914
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
63.2541
Shadow Xz
45.859
Shadow Yz
36.4518
Shadow Nu
1.84918
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/(Z)-1beta,4alpha-dihydroxy-5alpha,8beta(H)-eudesm-7(11)-en-12,8-olide.mol2
Chi V 3 Ch
0
Dipole Mag
6.69738
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
21.045
Es Sum Ss O
5.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2813
Kappa 2 Am
3.90213
Kappa 3 Am
1.73338
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.487
Es Sum S Ch3
5.678
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.686
Jurs Dpsa 3
62.0166
Jurs Fnsa 1
0.92356
Jurs Fnsa 2
-1.46673
Jurs Fnsa 3
-0.14023
Jurs Fpsa 1
0.07643
Jurs Fpsa 2
0.0405
Jurs Fpsa 3
0.00958
Jurs Pnsa 1
382.326
Jurs Pnsa 2
-607.173
Jurs Pnsa 3
-58.0485
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
3.96811
Jurs Wnsa 1
158.27
Jurs Wnsa 2
-251.348
Jurs Wnsa 3
-24.0301
Jurs Wpsa 1
13.0978
Jurs Wpsa 3
1.64266
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
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
2.495
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.644
Es Sum Sss Nh
0
Es Sum Ssss C
-1.155
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.451
Admet Ext Ppb
-3.07281
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.33353
Shadow Xyfrac
0.65353
Shadow Xzfrac
0.63254
Shadow Yzfrac
0.69642
Strain Energy
10.24
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
266.152
Molecular Sasa
421.092
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5786
Shadow Ylength
8.3592
Shadow Zlength
6.26148
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
3
Molecular Savol
361.614
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60545
Admet Solubility
-2.48
Minimized Energy
42.04
Molecular Weight
266.150
Molecular Volume
228.43
Molecular Weight
266.333
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.938
Admet Ext Hepatotoxic
-7.23506
Admet Unknown Alog P98
0
Molecular Surface Area
280.3
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.286
Admet Ext Ppb Applicability#Md
11.8285
Fda Maximum Daily Dose (Fdamdd)
0.894
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.55329
Admet Ext Ppb Applicability#Mdpvalue
0.136271
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
10.9127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.565737
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00815
Quantitative Estimate Of Drug Likeness（Qed）
0.670