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
- 33642
- Core Entity Id
- 40587
- Source Entity Count
- 1
- Preferred Name
- Soulieoside b
- Name En
- Pubchem Id
- 12096379
- Smiles Canonical
- CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)OC7C(C(C(CO7)O)O)OC(=O)C)C)C(C(C)(C)O)OC(=O)C
- Molecular Formula
- C39H60O11
- Molecular Weight
- 704.8980
- Inchikey
- HOEACCWXJIUNFZ-PJDTTXJDSA-N
- Inchi
- InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1056
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Soulieoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soulieoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
soulieoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044413
Npass
NPC101118
Tcmid
20095
Pub Chem
12096379
Tcmbank
TCMBANKIN042420
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1
Mol Wt
704.8980000000001
Smiles
CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)OC7C(C(C(CO7)O)O)OC(=O)C)C)C(C(C)(C)O)OC(=O)C
Mol Log P
4.105600000000003
In Ch Ikey
HOEACCWXJIUNFZ-PJDTTXJDSA-N
Mol2 Path
/TCM_database/2007_3d_all/20111.mol2
Reference
4291
Num Hdonors
3
Drug Likeness
0.27
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)OC(=O)C
Canonical Smiles
CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)OC7C(C(C(CO7)O)O)OC(=O)C)C)C(C(C)(C)O)OC(=O)C
Molecular Weight
704.9 g/mol
Molecular Formula
C39H60O11
Molecular Formula
C39H60O11
Num Rotatable Bonds
6