Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25407
- Core Entity Id
- 31434
- Source Entity Count
- 1
- Preferred Name
- Maesasaponin vi2
- Name En
- Pubchem Id
- 6478544
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C(=CC)C
- Molecular Formula
- C64H102O27
- Molecular Weight
- 1303.4930
- Inchikey
- UPXWULXSKTWDOI-USUIYBIQSA-N
- Inchi
- InChI=1S/C64H102O27/c1-13-26(3)51(78)89-49-50(90-52(79)27(4)14-2)64-34(21-58(49,6)7)63(91-57(64)80)20-16-33-60(10)18-17-36(59(8,9)32(60)15-19-61(33,11)62(63,12)22-35(64)68)85-56-48(88-54-45(77)42(74)38(70)29(23-65)82-54)46(40(72)31(25-67)84-56)86-55-47(43(75)39(71)30(24-66)83-55)87-53-44(76)41(73)37(69)28(5)81-53/h13-14,28-50,53-57,65-77,80H,15-25H2,1-12H3/b26-13+,27-14+/t28-,29+,30+,31+,32?,33?,34?,35+,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,53-,54-,55-,56-,57-,60-,61+,62-,63-,64+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]3O)C)O)(C)C)OC(=O)/C(=C/C)/C
- Cas Id
- Ob Score
- Mol Logp
- -1.0289
- Num H Donors
- 14
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maesasaponin vi2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maesasaponin vi2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maesasaponin vi2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034189
Tcmid
13351
Pub Chem
6478544
Tcmbank
TCMBANKIN020169
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C64H102O27/c1-13-26(3)51(78)89-49-50(90-52(79)27(4)14-2)64-34(21-58(49,6)7)63(91-57(64)80)20-16-33-60(10)18-17-36(59(8,9)32(60)15-19-61(33,11)62(63,12)22-35(64)68)85-56-48(88-54-45(77)42(74)38(70)29(23-65)82-54)46(40(72)31(25-67)84-56)86-55-47(43(75)39(71)30(24-66)83-55)87-53-44(76)41(73)37(69)28(5)81-53/h13-14,28-50,53-57,65-77,80H,15-25H2,1-12H3/b26-13+,27-14+/t28-,29+,30+,31+,32?,33?,34?,35+,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,53-,54-,55-,56-,57-,60-,61+,62-,63-,64+/m0/s1
Mol Wt
1303.493
Smiles
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C(=CC)C
Mol Log P
-1.028899999999985
In Ch Ikey
UPXWULXSKTWDOI-USUIYBIQSA-N
Num Hdonors
14
Drug Likeness
0.053
Num Hacceptors
27
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]3O)C)O)(C)C)OC(=O)/C(=C/C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C(=CC)C
Molecular Weight
1303.5 g/mol
Molecular Formula
C64H102O27
Molecular Formula
C64H102O27
Num Rotatable Bonds
15