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
- 16784
- Core Entity Id
- 21825
- Source Entity Count
- 1
- Preferred Name
- Derriscandenoside e
- Name En
- Pubchem Id
- 10031836
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
- Molecular Formula
- C29H34O15
- Molecular Weight
- 622.5760
- Inchikey
- KGOGPLIYSKLAJZ-YPWZQZJPSA-N
- Inchi
- InChI=1S/C29H34O15/c1-11-19(30)23(34)25(36)28(42-11)41-10-17-21(32)24(35)26(37)29(44-17)43-16-8-15-18(22(33)27(16)39-3)20(31)14(9-40-15)12-4-6-13(38-2)7-5-12/h4-9,11,17,19,21,23-26,28-30,32-37H,10H2,1-3H3/t11-,17-,19-,21-,23+,24+,25+,26-,28+,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7867
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Derriscandenoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Derriscandenoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
derriscandenoside e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023414
Tcmid
5225
Pub Chem
10031836
Tcmbank
TCMBANKIN047308
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O15/c1-11-19(30)23(34)25(36)28(42-11)41-10-17-21(32)24(35)26(37)29(44-17)43-16-8-15-18(22(33)27(16)39-3)20(31)14(9-40-15)12-4-6-13(38-2)7-5-12/h4-9,11,17,19,21,23-26,28-30,32-37H,10H2,1-3H3/t11-,17-,19-,21-,23+,24+,25+,26-,28+,29-/m1/s1
Mol Wt
622.5760000000007
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Mol Log P
-0.7867000000000004
In Ch Ikey
KGOGPLIYSKLAJZ-YPWZQZJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/05226.mol2
Reference
1976
Num Hdonors
7
Drug Likeness
0.163
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
Molecular Weight
622.6 g/mol
Molecular Formula
C29H34O15
Molecular Formula
C29H34O15
Num Rotatable Bonds
8