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
- 32059
- Core Entity Id
- 38823
- Source Entity Count
- 1
- Preferred Name
- Rotundifolioside b
- Name En
- Pubchem Id
- 10855009
- Smiles Canonical
- CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)O)C2C1C)C)O)CO
- Molecular Formula
- C47H78O17
- Molecular Weight
- 915.1240
- Inchikey
- DVWGWTHVNBZXHK-FNWIDQPCSA-N
- Inchi
- InChI=1S/C47H78O17/c1-20-9-14-47(19-49)28(52)16-46(8)23(30(47)21(20)2)15-24(50)39-44(6)12-11-29(43(4,5)27(44)10-13-45(39,46)7)62-41-37(34(56)31(53)22(3)60-41)64-42-38(35(57)33(55)26(17-48)61-42)63-40-36(58)32(54)25(51)18-59-40/h15,20-22,24-42,48-58H,9-14,16-19H2,1-8H3/t20-,21+,22-,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[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)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](CO8)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.0781
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotundifolioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rotundifolioside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042474
Tcmid
18930
Pub Chem
10855009
Tcmbank
TCMBANKIN042349
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H78O17/c1-20-9-14-47(19-49)28(52)16-46(8)23(30(47)21(20)2)15-24(50)39-44(6)12-11-29(43(4,5)27(44)10-13-45(39,46)7)62-41-37(34(56)31(53)22(3)60-41)64-42-38(35(57)33(55)26(17-48)61-42)63-40-36(58)32(54)25(51)18-59-40/h15,20-22,24-42,48-58H,9-14,16-19H2,1-8H3/t20-,21+,22-,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
915.1240000000005
Smiles
CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)O)C2C1C)C)O)CO
Mol Log P
0.07810000000000594
In Ch Ikey
DVWGWTHVNBZXHK-FNWIDQPCSA-N
Mol2 Path
/TCM_database/2007_3d_all/18945.mol2
Reference
4331
Num Hdonors
11
Drug Likeness
0.114
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)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](CO8)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO
Canonical Smiles
CC1CCC2(C(CC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)O)C2C1C)C)O)CO
Molecular Formula
C47H78O17
Molecular Formula
C47H78O17
Num Rotatable Bonds
8