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
- 29421
- Core Entity Id
- 35887
- Source Entity Count
- 1
- Preferred Name
- Periforoside i
- Name En
- Pubchem Id
- 101575835
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC4(C5=O)CCC3(C2)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C36H54O13
- Molecular Weight
- 694.8150
- Inchikey
- MKWVCEMOESPZEW-DUDXTUSHSA-N
- Inchi
- InChI=1S/C36H54O13/c1-18-30(49-31-29(41)28(40)27(39)23(16-37)48-31)22(44-4)14-26(46-18)47-20-5-9-34(3)24-7-8-33(2)21(19-13-25(38)45-17-19)6-10-35(24,32(33)42)11-12-36(34,43)15-20/h13,18,20-24,26-31,37,39-41,43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24-,26+,27-,28+,29-,30-,31+,33-,34-,35+,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]4(C5=O)CC[C@@]3(C2)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2867
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Periforoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Periforoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
periforoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039222
Tcmid
16911
Pub Chem
101575835
Tcmbank
TCMBANKIN039155
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H54O13/c1-18-30(49-31-29(41)28(40)27(39)23(16-37)48-31)22(44-4)14-26(46-18)47-20-5-9-34(3)24-7-8-33(2)21(19-13-25(38)45-17-19)6-10-35(24,32(33)42)11-12-36(34,43)15-20/h13,18,20-24,26-31,37,39-41,43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24-,26+,27-,28+,29-,30-,31+,33-,34-,35+,36+/m1/s1
Mol Wt
694.8150000000006
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC4(C5=O)CCC3(C2)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
1.286700000000002
In Ch Ikey
MKWVCEMOESPZEW-DUDXTUSHSA-N
Mol2 Path
/TCM_database/2007_3d_all/16924.mol2
Reference
2498
Num Hdonors
5
Drug Likeness
0.19
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]4(C5=O)CC[C@@]3(C2)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC4(C5=O)CCC3(C2)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C36H54O13
Molecular Formula
C36H54O13
Num Rotatable Bonds
7