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
- 30293
- Core Entity Id
- 36856
- Source Entity Count
- 1
- Preferred Name
- Podoandin
- Name En
- Pubchem Id
- 197463
- Smiles Canonical
- CC1=C2CC=C(C2CC3=C(C(=O)OC3C1)C)C
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- KQBRXXMGSZOJLH-JSGCOSHPSA-N
- Inchi
- InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3/t12-,14-/m0/s1
- Isomeric Smiles
- CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3048
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Podoandin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podoandin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
podoandin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142279-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
142279-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5H,8H-guaia-1(10),3,7(11)-trien-8,12-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
5H,8H-guaia-1(10),3,7(11)-trien-8,12-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID0084486
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID0084486
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70161995
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70161995
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one142279-47-85H,8H-guaia-1(10),3,7(11)-trien-8,12-olideDTXCID0084486DTXSID70161995
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040349
Tcmid
17572
Pub Chem
197463
Tcmbank
TCMBANKIN037571
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3/t12-,14-/m0/s1
Mol Wt
230.307
Smiles
CC1=C2CC=C(C2CC3=C(C(=O)OC3C1)C)C
Mol Log P
3.304800000000002
In Ch Ikey
KQBRXXMGSZOJLH-JSGCOSHPSA-N
Mol2 Path
/TCM_database/2007_3d_all/17586.mol2
Reference
3630
Num Hdonors
0
Drug Likeness
0.471
Num Hacceptors
2
Isomeric Smiles
CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C
Canonical Smiles
CC1=C2CC=C(C2CC3=C(C(=O)OC3C1)C)C
Herb Alias Names
142279-47-8DTXSID70161995(3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one5H,8H-guaia-1(10),3,7(11)-trien-8,12-olide(3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno(6,5-b)furan-2-oneDTXCID0084486
Molecular Weight
230.3 g/mol
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0