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
- 16786
- Core Entity Id
- 21827
- Source Entity Count
- 1
- Preferred Name
- Derriscanoside b
- Name En
- Pubchem Id
- 9986123
- 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)OC)O)O)O)O)O)O
- Molecular Formula
- C29H34O14
- Molecular Weight
- 606.5770
- Inchikey
- QHVILAPISRBLSH-LGXWLJCFSA-N
- Inchi
- InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(43-18)42-17-9-8-15-20(31)16(10-39-26(15)27(17)38-3)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18-,19-,21-,22+,23+,24+,25-,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(C4=C(C=C3)C(=O)C(=CO4)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
Derriscanoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Derriscanoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
derriscanoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023416
Npass
NPC180702
Tcmid
5227
Pub Chem
9986123
Tcmbank
TCMBANKIN010636
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(43-18)42-17-9-8-15-20(31)16(10-39-26(15)27(17)38-3)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18-,19-,21-,22+,23+,24+,25-,28+,29-/m1/s1
Mol Wt
606.5770000000007
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)OC)O)O)O)O)O)O
Mol Log P
-0.4922999999999995
In Ch Ikey
QHVILAPISRBLSH-LGXWLJCFSA-N
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(C4=C(C=C3)C(=O)C(=CO4)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(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)OC)O)O)O)O)O)O
Molecular Formula
C29H34O14
Molecular Formula
C29H34O14
Num Rotatable Bonds
8