Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35885
- Core Entity Id
- 43075
- Source Entity Count
- 1
- Preferred Name
- Triterpenes
- Name En
- Pubchem Id
- 122130345
- Smiles Canonical
- CC(=CCCC(COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)C
- Molecular Formula
- C47H80O17
- Molecular Weight
- 917.1400
- Inchikey
- RMHYFFDYVDOCSP-PAYZTPRKSA-N
- Inchi
- InChI=1S/C47H80O17/c1-22(2)9-8-10-23(20-59-42-39(57)37(55)35(53)28(63-42)21-60-41-38(56)34(52)27(19-49)61-41)24-11-15-47(7)32(24)25(50)17-30-45(5)14-13-31(44(3,4)29(45)12-16-46(30,47)6)64-43-40(58)36(54)33(51)26(18-48)62-43/h9,23-43,48-58H,8,10-21H2,1-7H3/t23-,24+,25-,26-,27-,28+,29+,30-,31+,32?,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+,43-,45+,46?,47?/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)[C@H]3CCC4(C3[C@H](C[C@@H]5C4(CC[C@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4698
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triterpenes
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Triterpenes
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triterpenes
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Triterpenes
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triterpenes
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047224
Tcmid
24412
Sym Map
SMIT02125
Tcm Id
341
Pub Chem
122130345
Tcmbank
TCMBANKIN030194
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H80O17/c1-22(2)9-8-10-23(20-59-42-39(57)37(55)35(53)28(63-42)21-60-41-38(56)34(52)27(19-49)61-41)24-11-15-47(7)32(24)25(50)17-30-45(5)14-13-31(44(3,4)29(45)12-16-46(30,47)6)64-43-40(58)36(54)33(51)26(18-48)62-43/h9,23-43,48-58H,8,10-21H2,1-7H3/t23-,24+,25-,26-,27-,28+,29+,30-,31+,32?,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+,43-,45+,46?,47?/m0/s1
Mol Wt
917.1400000000001
Smiles
CC(=CCCC(COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)C
Mol Log P
0.4698000000000092
Version
v1,v2
In Ch Ikey
RMHYFFDYVDOCSP-PAYZTPRKSA-N
Suppress
0
Num Hdonors
11
Drug Likeness
0.083
Num Hacceptors
17
Isomeric Smiles
CC(=CCC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)[C@H]3CCC4(C3[C@H](C[C@@H]5C4(CC[C@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)O)C)C
Canonical Smiles
CC(=CCCC(COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)C
Molecular Formula
C47H80O17
Num Rotatable Bonds
14