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
- 13146
- Core Entity Id
- 17781
- Source Entity Count
- 1
- Preferred Name
- Bugbanoside e
- Name En
- Pubchem Id
- 15894672
- Smiles Canonical
- CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
- Molecular Formula
- C37H54O10
- Molecular Weight
- 658.8290
- Inchikey
- UDOJTOJMVPPABO-AXXJFKBOSA-N
- Inchi
- InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6631
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bugbanoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bugbanoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bugbanoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bugbanoside e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019001
Npass
NPC130059
Tcmid
2731
Pub Chem
15894672
Tcmbank
TCMBANKIN048999
Etcm Ingredient
Bugbanoside E
Itcmdb Generated
ITX-INGREDIENT-AB1279A57593
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
Mol Wt
658.8290000000004
Smiles
CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
Mol Log P
3.663100000000004
In Ch Ikey
UDOJTOJMVPPABO-AXXJFKBOSA-N
Mol2 Path
/TCM_database/2007_3d_all/02731.mol2
Reference
3516
Num Hdonors
3
Drug Likeness
0.21
Num Hacceptors
10
Isomeric Smiles
C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C
Canonical Smiles
CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
Molecular Weight
658.370
Molecular Weight
658.8 g/mol
Molecular Formula
C37H54O10
Molecular Formula
C37H54O10
Molecular Formula
C37H54O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.210