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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29933
- Core Entity Id
- 36455
- Source Entity Count
- 1
- Preferred Name
- Picrocrocinic acid
- Name En
- Pubchem Id
- 5320582
- Smiles Canonical
- CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C(=O)O
- Molecular Formula
- C16H26O8
- Molecular Weight
- 346.3760
- Inchikey
- LBTAFDHXNSPZSZ-QLDIZCGWSA-N
- Inchi
- InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6074
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4550
- Polar Surface Area
- 136.6800
- Molecular Volume
- 280.9100
- Alogp
- -0.1970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picrocrocinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picrocrocinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picrocrocinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picrocrocinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picrocrocinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229192
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229192
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acidCHEBI:229192
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039883HBIN039884
Npass
NPC186738
Tcmid
1731731808
Sym Map
SMIT17217SMIT26146
Pub Chem
5320582
Tcmbank
TCMBANKIN040542TCMBANKIN059705
Etcm Ingredient
Picrocrocinic acid
Itcmdb Generated
ITX-INGREDIENT-05D34DA91764
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60538
Jx
2.0297
Jy
2.16271
Bic
0.75824
Cic
0.97957
Phi
5.80955
Sic
0.78635
Log D
-1.434
Sc 0
24
Sc 1
25
Sc 2
38
Type
Blood ingredients
Alog P
-0.197
Chi 0
18.2317
Chi 1
11.0794
Chi 2
11.0187
In Ch I
InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1
Mol Wt
346.3760000000001
Pmi X
153.712
Energy
10.78
Sc 3 C
13
Sc 3 P
49
Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C(=O)O
Zagreb
126
Chi 3 C
2.83054
Chi 3 P
8.66533
Chi V 0
14.0462
Chi V 1
7.97654
Chi V 2
7.20798
Kappa 1
20.3136
Kappa 2
7.70914
Kappa 3
4.23323
Mol Log P
-0.6073999999999997
Sc 3 Ch
0
Version
v2
Alog P Mr
82.109
Chi 3 Ch
0
Dipole X
-0.08869
Dipole Y
-2.50311
Dipole Z
0.10282
Iac Mean
1.43962
In Ch Ikey
LBTAFDHXNSPZSZ-QLDIZCGWSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
1.76985
Chi V 3 P
4.76428
Es Sum D O
11.438
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
4
Iac Total
71.9814
Jurs Rasa
0.5035
Jurs Rncg
0.12824
Jurs Rncs
4.50688
Jurs Rpcg
0.25814
Jurs Rpcs
1.99517
Jurs Rpsa
0.49649
Jurs Sasa
508.468
Jurs Tasa
256.018
Jurs Tpsa
252.451
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
90.0697
Shadow Xz
51.2602
Shadow Yz
33.9941
Shadow Nu
2.53433
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6877.mol2
Reference
2626
Chi V 3 Ch
0
Dipole Mag
2.50678
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
48.205
Es Sum Ss O
11.094
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4547
Kappa 2 Am
7.16688
Kappa 3 Am
3.87981
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
0.091
Es Sum S Ch3
5.346
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.01
Jurs Dpsa 3
105.793
Jurs Fnsa 1
0.81664
Jurs Fnsa 2
-2.50615
Jurs Fnsa 3
-0.18669
Jurs Fpsa 1
0.18335
Jurs Fpsa 2
0.20343
Jurs Fpsa 3
0.02137
Jurs Pnsa 1
415.239
Jurs Pnsa 2
-1274.29
Jurs Pnsa 3
-94.9247
Jurs Ppsa 1
93.2291
Jurs Ppsa 3
10.8685
Jurs Wnsa 1
211.136
Jurs Wnsa 2
-647.938
Jurs Wnsa 3
-48.2662
Jurs Wpsa 1
47.4041
Jurs Wpsa 3
5.52627
Num Pi Bonds
0
Admet Psa 2 D
139.238
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.24
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.048
Es Sum Sss Nh
0
Es Sum Ssss C
-0.619
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.197
Admet Ext Ppb
-17.7879
Drug Likeness
0.455
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.05574
Shadow Xyfrac
0.67269
Shadow Xzfrac
0.61549
Shadow Yzfrac
0.64343
Strain Energy
6.01
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
346.163
Molecular Sasa
513.981
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5281
Shadow Ylength
9.21623
Shadow Zlength
5.73253
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=O)O
Molecular Savol
442.616
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.20753
Admet Solubility
-1.134
Canonical Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C(=O)O
Herb Alias Names
CHEBI:229192(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
Minimized Energy
4.77
Molecular Weight
346.160
Molecular Volume
280.91
Molecular Weight
346.37 g/mol
Molecule Formula
C16H26O8
Num Macro Chains
0
Molecular Formula
C16H26O8
Molecular Formula
C16H26O8
Molecular Formula
C16H26O8
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.579
Admet Ext Hepatotoxic
-11.5364
Admet Unknown Alog P98
0
Molecular Surface Area
360.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.453
Admet Ext Ppb Applicability#Md
12.1298
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9864
Admet Ext Ppb Applicability#Mdpvalue
0.070212
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
11.112
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003036
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004314
Quantitative Estimate Of Drug Likeness（Qed）
0.455