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
- 32065
- Core Entity Id
- 38830
- Source Entity Count
- 1
- Preferred Name
- Rotundifolioside g
- Name En
- Pubchem Id
- 11007518
- Smiles Canonical
- CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
- Molecular Formula
- C47H76O18
- Molecular Weight
- 929.1070
- Inchikey
- CAJPMUBOHPLZJI-QCFSWJKPSA-N
- Inchi
- InChI=1S/C47H76O18/c1-21-7-13-46-20-60-47(38(46)22(21)2)14-9-27-42(3)11-10-29(43(4,19-50)26(42)8-12-44(27,5)45(47,6)15-28(46)52)63-40-36(33(56)31(54)24(16-48)61-40)65-41-37(34(57)32(55)25(17-49)62-41)64-39-35(58)30(53)23(51)18-59-39/h9,14,21-41,48-58H,7-8,10-13,15-20H2,1-6H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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](CO9)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9315
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifolioside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rotundifolioside g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042479
Tcmid
18935
Pub Chem
11007518
Tcmbank
TCMBANKIN044401
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H76O18/c1-21-7-13-46-20-60-47(38(46)22(21)2)14-9-27-42(3)11-10-29(43(4,19-50)26(42)8-12-44(27,5)45(47,6)15-28(46)52)63-40-36(33(56)31(54)24(16-48)61-40)65-41-37(34(57)32(55)25(17-49)62-41)64-39-35(58)30(53)23(51)18-59-39/h9,14,21-41,48-58H,7-8,10-13,15-20H2,1-6H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1
Mol Wt
929.1070000000009
Smiles
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Mol Log P
-0.9314999999999907
In Ch Ikey
CAJPMUBOHPLZJI-QCFSWJKPSA-N
Mol2 Path
/TCM_database/2007_3d_all/18950.mol2
Reference
4331
Num Hdonors
11
Drug Likeness
0.098
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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](CO9)O)O)O)C
Canonical Smiles
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Molecular Weight
929.1 g/mol
Molecular Formula
C47H76O18
Molecular Formula
C47H76O18
Num Rotatable Bonds
9