Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29916
- Core Entity Id
- 36436
- Source Entity Count
- 1
- Preferred Name
- Picrasin e
- Name En
- Pubchem Id
- 182116
- Smiles Canonical
- CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4(CC(=O)O3)O)C)OCO5)C)C)OC
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- MPKJVOULXZBGDT-ATNJLCLCSA-N
- Inchi
- InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)OCO5)C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8220
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picrasin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picrasin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picrasin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picrasin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
picrasin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
33204-38-5
Role
alias
Source
HERB_v2
Preferred
No
Name
33204-38-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4a-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4a-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
C17052
Role
alias
Source
HERB_v2
Preferred
No
Name
C17052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80892
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80892
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00954812
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00954812
Role
alias
Source
HERB_v2
Preferred
No
Name
Picras-2-ene-1,16-dione, 14-hydroxy-2-methoxy-11,12-(methylenebis(oxy))-,(11R,12delta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picras-2-ene-1,16-dione, 14-hydroxy-2-methoxy-11,12-(methylenebis(oxy))-,(11R,12delta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151388
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151388
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione33204-38-54a-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dioneC17052CHEBI:80892DTXSID00954812Picras-2-ene-1,16-dione, 14-hydroxy-2-methoxy-11,12-(methylenebis(oxy))-,(11R,12delta)-Q27151388
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039865
Tcmid
17301
Sym Map
SMIT26141
Tcm Id
1757
Pub Chem
182116
Tcmbank
TCMBANKIN033628
Etcm Ingredient
Picrasin E
Itcmdb Generated
ITX-INGREDIENT-3E95110C699DITX-INGREDIENT-7CBBAE2085B1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1
Mol Wt
406.4750000000002
Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4(CC(=O)O3)O)C)OCO5)C)C)OC
Mol Log P
1.821999999999999
Version
v2
In Ch Ikey
MPKJVOULXZBGDT-ATNJLCLCSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.664
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)OCO5)C)C)OC
Canonical Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4(CC(=O)O3)O)C)OCO5)C)C)OC
Herb Alias Names
33204-38-5(1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dioneCHEBI:80892DTXSID00954812C17052Q271513884a-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dionePicras-2-ene-1,16-dione, 14-hydroxy-2-methoxy-11,12-(methylenebis(oxy))-,(11R,12delta)-
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.574
Quantitative Estimate Of Drug Likeness（Qed）
0.664