Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29942
- Core Entity Id
- 36465
- Source Entity Count
- 1
- Preferred Name
- Picropolygamain
- Name En
- Pubchem Id
- 10338061
- Smiles Canonical
- C1C2COC(=O)C2C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- SCTKDFCQZSBHEE-GESALYCCSA-N
- Inchi
- InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19+/m0/s1
- Isomeric Smiles
- C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
- Cas Id
- 98819-09-1
- Ob Score
- 7.7030
- Mol Logp
- 2.6212
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picropolygamain
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picropolygamain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picropolygamain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picropolygamain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picropolygamain
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
picropolygamain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
烈味裂榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIE WEI LIE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bursera*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478942
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
烈味裂榄LIE WEI LIE LANBursera*(5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-oneCHEMBL478942
Cross References
Trusted external identifiers retained for this final record.
Cas
98819-09-1
Herb
HBIN039895
Npass
NPC162851
Tcmid
17329
Tcmsp
MOL001058
Sym Map
SMIT03536
Pub Chem
10338061
Tcmbank
TCMBANKIN049945
Etcm Ingredient
picropolygamain
Itcmdb Generated
ITX-INGREDIENT-813FDF11046F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19+/m0/s1
Mol Wt
352.3420000000001
Cas Id
98819-09-1
Mol Log P
2.621200000000001
Version
v1,v2
In Ch Ikey
SCTKDFCQZSBHEE-GESALYCCSA-N
Ob Score
7.7037.7033388197.703339
Suppress
0
Tcm Name
烈味裂榄
Tcm Name2
LIE WEI LIE LAN
Mol2 Path
/TCM_database/2007_3d_all/17343.mol2
Reference
4437
Num Hdonors
0
Tcm Name En
Bursera*
Drug Likeness
0.735
Num Hacceptors
6
Isomeric Smiles
C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Molecule Weight
352.36
Canonical Smiles
C1C2COC(=O)C2C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Herb Alias Names
CHEMBL478942(5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Molecular Weight
352.090
Molecular Weight
352.34
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.735