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
- 33062
- Core Entity Id
- 39942
- Source Entity Count
- 1
- Preferred Name
- Senburiside iii
- Name En
- Pubchem Id
- 11389043
- 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)OC(=O)C6=CC(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C47H52O23
- Molecular Weight
- 984.9100
- Inchikey
- QYVHVDVEGZMKQW-VJUPZRNUSA-N
- Inchi
- InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,26,28,31-32,34,36-41,45-49,51-56H,16-18H2,1-3H3,(H,57,58)/b11-10+/t20-,26+,28+,31+,32+,34+,36+,37+,38-,39-,40+,41+,45-,46+,47-/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)OC(=O)C6=CC(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0105
- Num H Donors
- 9
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senburiside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senburiside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senburiside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
senburiside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043683
Npass
NPC199485
Tcmid
19685
Pub Chem
11389043
Tcmbank
TCMBANKIN036971
Etcm Ingredient
Senburiside III
Itcmdb Generated
ITX-INGREDIENT-31651EA1955B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,26,28,31-32,34,36-41,45-49,51-56H,16-18H2,1-3H3,(H,57,58)/b11-10+/t20-,26+,28+,31+,32+,34+,36+,37+,38-,39-,40+,41+,45-,46+,47-/m0/s1
Mol Wt
984.9100000000005
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)OC(=O)C6=CC(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
0.0105000000000014
In Ch Ikey
QYVHVDVEGZMKQW-VJUPZRNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/19700.mol2
Reference
4469
Num Hdonors
9
Drug Likeness
0.052
Num Hacceptors
22
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)OC(=O)C6=CC(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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)OC(=O)C6=CC(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
986.310
Molecular Weight
984.9 g/mol
Molecular Formula
C47H54O23
Molecular Formula
C47H52O23
Molecular Formula
C47H52O23
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.077