ITCMDBv1
IngredientID 28962

Palmarin

C20H22O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28962
Core Entity Id
35378
Source Entity Count
1
Preferred Name
Palmarin
Name En
Pubchem Id
442068
Smiles Canonical
CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6
Molecular Formula
C20H22O7
Molecular Weight
374.3890
Inchikey
TXOMRNMZLZXJQP-ZQTGRHRJSA-N
Inchi
InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6
Cas Id
Ob Score
Mol Logp
1.7439
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.5900
Polar Surface Area
98.5000
Molecular Volume
291.2000
Alogp
1.1260

Names

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

Name
Palmarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
palmarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3S,5R,8S,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3S,5R,8S,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
17226-41-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
17226-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2,3-15,16-diepoxycleroda-13(16),14-dieno-17,12-18-1-biscarbolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2,3-15,16-diepoxycleroda-13(16),14-dieno-17,12-18-1-biscarbolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arcangelisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arcangelisin
Role
alias
Source
HERB_v2
Preferred
No
Name
C09151
Role
alias
Source
HERB_v2
Preferred
No
Name
C09151
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isochasmanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochasmanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tinosporide
Role
alias
Source
HERB_v2
Preferred
No
Name
Tinosporide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chasmanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chasmanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
20379-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09073
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3581
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458613
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282811
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331717
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106143
Role
alias
Source
HERB_v2
Preferred
No
Name
非洲防己
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI ZHOU FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calumba Root
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,3S,5R,8S,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione17226-41-44-Hydroxy-2,3-15,16-diepoxycleroda-13(16),14-dieno-17,12-18-1-biscarbolactoneArcangelisinC09151IsochasmanthinPalmarineTinosporideChasmanthin(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione20379-19-5C09073CHEBI:3581CHEMBL458613DTXCID70282811DTXSID70331717Q27106143非洲防己FEI ZHOU FANG JICalumba Root

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038660HBIN020240HBIN046475
Npass
NPC27435NPC18347
Tcmid
16540244023484
Tcm Id
474
Pub Chem
442068442012
Tcmbank
TCMBANKIN022896TCMBANKIN002407TCMBANKIN060105TCMBANKIN053310
Etcm Ingredient
Palmarin
Itcmdb Generated
ITX-INGREDIENT-1CEF1CFA143DITX-INGREDIENT-91BCBC4FD70B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.10637
Jx
1.42073
Jy
1.49375
Bic
0.79123
Cic
0.64851
Phi
2.86419
Sic
0.86361
Log D
1.126
Sc 0
27
Sc 1
32
Sc 2
55
Alog P
1.126
Chi 0
18.7672
Chi 1
12.8043
Chi 2
13.3572
In Ch I
InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1
Mol Wt
374.3890000000001
Pmi X
214.286
Energy
142.85
Sc 3 C
21
Sc 3 P
86
Smiles
CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6
Zagreb
174
Chi 3 C
3.2231
Chi 3 P
12.581
Chi V 0
15.2142
Chi V 1
9.62065
Chi V 2
9.33615
Kappa 1
17.8242
Kappa 2
5.3719
Kappa 3
2.02487
Mol Log P
1.7439
Sc 3 Ch
1
Alog P Mr
88.319
Chi 3 Ch
0.2357
Dipole X
2.53246
Dipole Y
1.37004
Dipole Z
-2.34652
Iac Mean
1.44741
In Ch Ikey
TXOMRNMZLZXJQP-ZQTGRHRJSA-N
Is Chiral
0
Tcm Name
非洲防己
Admet Bbb
-1.305
Chi V 3 C
2.25714
Chi V 3 P
8.10697
Es Sum D O
25.504
Es Sum T N
0
E Adj Equ
503.9
E Adj Mag
745.95
Hba Count
6
Hbd Count
0
Iac Total
70.9232
Jurs Rasa
0.59273
Jurs Rncg
0.15281
Jurs Rncs
5.23952
Jurs Rpcg
0.21916
Jurs Rpcs
0
Jurs Rpsa
0.40726
Jurs Sasa
503.237
Jurs Tasa
298.285
Jurs Tpsa
204.952
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
80.7507
Shadow Xz
60.2628
Shadow Yz
42.7611
Shadow Nu
1.71059
Tcm Name2
FEI ZHOU FANG JI
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/6590.mol2
Reference
658
Chi V 3 Ch
0.13608
Dipole Mag
3.71436
Es Sum Aa N
0
Es Sum Aa O
5.18
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.44
Es Sum Ss O
17.128
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4177
Kappa 2 Am
4.71036
Kappa 3 Am
1.72971
Num Hdonors
1
Num Chains
6
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.826
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.79
Es Sum S Ch3
4.055
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.016
Jurs Dpsa 3
80.3307
Jurs Fnsa 1
0.69475
Jurs Fnsa 2
-1.71147
Jurs Fnsa 3
-0.13719
Jurs Fpsa 1
0.30524
Jurs Fpsa 2
0.41339
Jurs Fpsa 3
0.02244
Jurs Pnsa 1
349.627
Jurs Pnsa 2
-861.275
Jurs Pnsa 3
-69.0356
Jurs Ppsa 1
153.611
Jurs Ppsa 3
11.2951
Jurs Wnsa 1
175.945
Jurs Wnsa 2
-433.425
Jurs Wnsa 3
-34.7413
Jurs Wpsa 1
77.3026
Jurs Wpsa 3
5.68411
Num Pi Bonds
0
Tcm Name En
Calumba Root
Admet Psa 2 D
94.761
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.752
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.03
Es Sum Sss Nh
0
Es Sum Ssss C
-2.799
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
1.126
Admet Ext Ppb
-3.58965
Drug Likeness
0.59
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
26
Organic Count
27
Rad Of Gyration
3.37792
Shadow Xyfrac
0.64299
Shadow Xzfrac
0.56323
Shadow Yzfrac
0.58244
Strain Energy
32.81
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
374.137
Molecular Sasa
489.798
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5286
Shadow Ylength
9.28297
Shadow Zlength
7.90871
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6
Molecular Savol
427.548
Num Atom Classes
27
Num Bridge Bonds
9
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.91789
Admet Solubility
-3.72
Canonical Smiles
CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6
Herb Alias Names
TinosporideArcangelisinIsochasmanthinPalmarine17226-41-4(1S,2S,3S,5R,8S,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione4-Hydroxy-2,3-15,16-diepoxycleroda-13(16),14-dieno-17,12-18-1-biscarbolactone(1S,2S,3S,5R,8S,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo(10.3.2.02,11.03,8.013,15)heptadecane-7,17-dioneC09151
Minimized Energy
110.04
Molecular Weight
374.140
Molecular Volume
291.2
Molecular Weight
374.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
140.662
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.97
Admet Ext Hepatotoxic
-3.29843
Admet Unknown Alog P98
0
Molecular Surface Area
340.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
98.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.287
Admet Ext Ppb Applicability#Md
13.1238
Fda Maximum Daily Dose (Fdamdd)
0.833
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2333
Admet Ext Ppb Applicability#Mdpvalue
0.003641
Molecular Fractional Polar Surface Area
0.288
Admet Ext Hepatotoxic Applicability#Md
9.71386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000174
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.159712
Quantitative Estimate Of Drug Likeness（Qed）
0.590