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
- 34415
- Core Entity Id
- 41450
- Source Entity Count
- 1
- Preferred Name
- Taibaienoside iii
- Name En
- Pubchem Id
- 6326118
- Smiles Canonical
- CCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O
- Molecular Formula
- C55H88O23
- Molecular Weight
- 1117.2860
- Inchikey
- PBUREJWAFGXNHN-LVTWBCLTSA-N
- Inchi
- InChI=1S/C55H88O23/c1-9-70-44(68)43-42(76-45-37(64)32(59)26(58)23-71-45)41(75-46-38(65)35(62)33(60)27(21-56)72-46)40(67)48(77-43)74-31-13-14-52(6)29(51(31,4)5)12-15-54(8)30(52)11-10-24-25-20-50(2,3)16-18-55(25,19-17-53(24,54)7)49(69)78-47-39(66)36(63)34(61)28(22-57)73-47/h10,25-43,45-48,56-67H,9,11-23H2,1-8H3/t25?,26-,27-,28-,29?,30?,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,45-,46+,47+,48-,52+,53?,54-,55+/m1/s1
- Isomeric Smiles
- CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8254
- Num H Donors
- 12
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taibaienoside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taibaienoside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taibaienoside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045390
Npass
NPC284697
Tcmid
20599
Pub Chem
6326118
Tcmbank
TCMBANKIN028399
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H88O23/c1-9-70-44(68)43-42(76-45-37(64)32(59)26(58)23-71-45)41(75-46-38(65)35(62)33(60)27(21-56)72-46)40(67)48(77-43)74-31-13-14-52(6)29(51(31,4)5)12-15-54(8)30(52)11-10-24-25-20-50(2,3)16-18-55(25,19-17-53(24,54)7)49(69)78-47-39(66)36(63)34(61)28(22-57)73-47/h10,25-43,45-48,56-67H,9,11-23H2,1-8H3/t25?,26-,27-,28-,29?,30?,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,45-,46+,47+,48-,52+,53?,54-,55+/m1/s1
Mol Wt
1117.286000000001
Smiles
CCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O
Mol Log P
-0.8253999999999899
In Ch Ikey
PBUREJWAFGXNHN-LVTWBCLTSA-N
Num Hdonors
12
Drug Likeness
0.064
Num Hacceptors
23
Isomeric Smiles
CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
Canonical Smiles
CCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O
Molecular Formula
C55H88O23
Molecular Formula
C55H88O23
Num Rotatable Bonds
12