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
- 29258
- Core Entity Id
- 35707
- Source Entity Count
- 1
- Preferred Name
- Pectinolide d
- Name En
- Pubchem Id
- 101267304
- Smiles Canonical
- CC(C(CC(C=CC1C(C=CC(=O)O1)O)OC(=O)C)O)OC(=O)C
- Molecular Formula
- C16H22O8
- Molecular Weight
- 342.3440
- Inchikey
- ZJUUDZGRQUKRFD-NWWSPDKNSA-N
- Inchi
- InChI=1S/C16H22O8/c1-9(22-10(2)17)14(20)8-12(23-11(3)18)4-6-15-13(19)5-7-16(21)24-15/h4-7,9,12-15,19-20H,8H2,1-3H3/b6-4+/t9-,12+,13-,14+,15-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H](C[C@@H](/C=C/[C@H]1[C@H](C=CC(=O)O1)O)OC(=O)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.0194
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pectinolide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pectinolide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pectinolide d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039026
Npass
NPC284624
Tcmid
16738
Pub Chem
101267304
Tcmbank
TCMBANKIN040620
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O8/c1-9(22-10(2)17)14(20)8-12(23-11(3)18)4-6-15-13(19)5-7-16(21)24-15/h4-7,9,12-15,19-20H,8H2,1-3H3/b6-4+/t9-,12+,13-,14+,15-/m0/s1
Mol Wt
342.3440000000001
Smiles
CC(C(CC(C=CC1C(C=CC(=O)O1)O)OC(=O)C)O)OC(=O)C
Mol Log P
0.01939999999999975
In Ch Ikey
ZJUUDZGRQUKRFD-NWWSPDKNSA-N
Mol2 Path
/TCM_database/2007_3d_all/16750.mol2
Reference
3487
Num Hdonors
2
Drug Likeness
0.377
Num Hacceptors
8
Isomeric Smiles
C[C@@H]([C@@H](C[C@@H](/C=C/[C@H]1[C@H](C=CC(=O)O1)O)OC(=O)C)O)OC(=O)C
Canonical Smiles
CC(C(CC(C=CC1C(C=CC(=O)O1)O)OC(=O)C)O)OC(=O)C
Molecular Weight
342.34 g/mol
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Num Rotatable Bonds
7