Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16781
- Core Entity Id
- 21822
- Source Entity Count
- 1
- Preferred Name
- Derriscandenoside b
- Name En
- Pubchem Id
- 10054171
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
- Molecular Formula
- C28H32O14
- Molecular Weight
- 592.5500
- Inchikey
- WNQLTKSCRKWUJF-CPPLWVAKSA-N
- Inchi
- InChI=1S/C28H32O14/c1-11-18(29)22(33)24(35)27(40-11)39-10-17-20(31)23(34)25(36)28(42-17)41-16-8-7-14-19(30)15(9-38-26(14)21(16)32)12-3-5-13(37-2)6-4-12/h3-9,11,17-18,20,22-25,27-29,31-36H,10H2,1-2H3/t11-,17-,18-,20-,22+,23+,24+,25-,27+,28-/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(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7953
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Derriscandenoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Derriscandenoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
derriscandenoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023411
Tcmid
5222
Pub Chem
10054171
Tcmbank
TCMBANKIN044999
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O14/c1-11-18(29)22(33)24(35)27(40-11)39-10-17-20(31)23(34)25(36)28(42-17)41-16-8-7-14-19(30)15(9-38-26(14)21(16)32)12-3-5-13(37-2)6-4-12/h3-9,11,17-18,20,22-25,27-29,31-36H,10H2,1-2H3/t11-,17-,18-,20-,22+,23+,24+,25-,27+,28-/m1/s1
Mol Wt
592.5500000000005
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Mol Log P
-0.7952999999999997
In Ch Ikey
WNQLTKSCRKWUJF-CPPLWVAKSA-N
Mol2 Path
/TCM_database/2007_3d_all/05223.mol2
Reference
1976
Num Hdonors
7
Drug Likeness
0.179
Num Hacceptors
14
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(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Molecular Weight
592.5 g/mol
Molecular Formula
C28H32O14
Molecular Formula
C28H32O14
Num Rotatable Bonds
7