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
- 33061
- Core Entity Id
- 39941
- Source Entity Count
- 1
- Preferred Name
- Senburiside i
- Name En
- Pubchem Id
- 102397460
- Smiles Canonical
- CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O
- Molecular Formula
- C34H38O16
- Molecular Weight
- 702.6620
- Inchikey
- LPSKMPVDZRGUPK-CWTUTKDHSA-N
- Inchi
- InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3182
- Num H Donors
- 6
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senburiside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senburiside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senburiside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
senburiside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043682
Npass
NPC164406
Tcmid
19684
Pub Chem
102397460
Tcmbank
TCMBANKIN041108
Etcm Ingredient
Senburiside I
Itcmdb Generated
ITX-INGREDIENT-69D31E19F295
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1
Mol Wt
702.6620000000004
Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O
Mol Log P
1.318199999999998
In Ch Ikey
LPSKMPVDZRGUPK-CWTUTKDHSA-N
Mol2 Path
/TCM_database/2007_3d_all/19699.mol2
Reference
4469
Num Hdonors
6
Drug Likeness
0.143
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O
Molecular Weight
704.230
Molecular Weight
702.7 g/mol
Molecular Formula
C34H40O16
Molecular Formula
C34H38O16
Molecular Formula
C34H38O16
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.809
Quantitative Estimate Of Drug Likeness（Qed）
0.200