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
- 16783
- Core Entity Id
- 21824
- Source Entity Count
- 1
- Preferred Name
- Derriscandenoside d
- Name En
- Pubchem Id
- 10483813
- 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)OC)O)O)O)O)O)O
- Molecular Formula
- C29H34O14
- Molecular Weight
- 606.5770
- Inchikey
- MOCLEWVMFMAVFB-CHWZOFDRSA-N
- Inchi
- InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3/t12-,20-,21-,23-,24+,25+,26+,27-,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)OC)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4923
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Derriscandenoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Derriscandenoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
derriscandenoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023413
Tcmid
5224
Pub Chem
10483813
Tcmbank
TCMBANKIN043339
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3/t12-,20-,21-,23-,24+,25+,26+,27-,28+,29-/m1/s1
Mol Wt
606.5770000000007
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)OC)O)O)O)O)O)O
Mol Log P
-0.4923000000000004
In Ch Ikey
MOCLEWVMFMAVFB-CHWZOFDRSA-N
Mol2 Path
/TCM_database/2007_3d_all/05225.mol2
Reference
1976
Num Hdonors
6
Drug Likeness
0.191
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(C=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)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)OC)O)O)O)O)O)O
Molecular Weight
606.6 g/mol
Molecular Formula
C29H34O14
Molecular Formula
C29H34O14
Num Rotatable Bonds
8