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
- 32062
- Core Entity Id
- 38827
- Source Entity Count
- 1
- Preferred Name
- Rotundifolioside d
- Name En
- Pubchem Id
- 11147346
- Smiles Canonical
- CC1CCC2(C(C1C)C3=CC(C4C5(CCC(C(C5CCC4(C3(C6C2O6)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)O)CO
- Molecular Formula
- C47H76O17
- Molecular Weight
- 913.1080
- Inchikey
- FMFFBDMNMHFSEA-LJWFWJPBSA-N
- Inchi
- InChI=1S/C47H76O17/c1-19-9-14-47(18-49)28(20(19)2)22-15-23(50)37-44(6)12-11-27(43(4,5)26(44)10-13-45(37,7)46(22,8)38-39(47)64-38)61-41-35(32(55)29(52)21(3)59-41)63-42-36(33(56)31(54)25(16-48)60-42)62-40-34(57)30(53)24(51)17-58-40/h15,19-21,23-42,48-57H,9-14,16-18H2,1-8H3/t19-,20+,21-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,44+,45-,46+,47-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C3=C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@@H]6[C@H]2O6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.0945
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifolioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rotundifolioside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042476
Tcmid
18932
Pub Chem
11147346
Tcmbank
TCMBANKIN047863
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H76O17/c1-19-9-14-47(18-49)28(20(19)2)22-15-23(50)37-44(6)12-11-27(43(4,5)26(44)10-13-45(37,7)46(22,8)38-39(47)64-38)61-41-35(32(55)29(52)21(3)59-41)63-42-36(33(56)31(54)25(16-48)60-42)62-40-34(57)30(53)24(51)17-58-40/h15,19-21,23-42,48-57H,9-14,16-18H2,1-8H3/t19-,20+,21-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,44+,45-,46+,47-/m1/s1
Mol Wt
913.1080000000007
Smiles
CC1CCC2(C(C1C)C3=CC(C4C5(CCC(C(C5CCC4(C3(C6C2O6)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)O)CO
Mol Log P
0.09450000000000625
In Ch Ikey
FMFFBDMNMHFSEA-LJWFWJPBSA-N
Mol2 Path
/TCM_database/2007_3d_all/18947.mol2
Reference
4331
Num Hdonors
10
Drug Likeness
0.088
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C3=C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@@H]6[C@H]2O6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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)O)CO
Canonical Smiles
CC1CCC2(C(C1C)C3=CC(C4C5(CCC(C(C5CCC4(C3(C6C2O6)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)O)CO
Molecular Formula
C47H76O17
Molecular Formula
C47H76O17
Num Rotatable Bonds
8