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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36354
- Core Entity Id
- 43602
- Source Entity Count
- 1
- Preferred Name
- Veratriloside c
- Name En
- Pubchem Id
- 5315183
- Smiles Canonical
- COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
- Molecular Formula
- C28H34O16
- Molecular Weight
- 626.5640
- Inchikey
- KBQNEFOZLNJBRZ-RBLJWTLESA-N
- Inchi
- InChI=1S/C28H34O16/c1-36-12-7-5-6-10-15(30)14-22(43-21(10)12)24(37-2)26(39-4)25(38-3)23(14)44-28-20(35)18(33)17(32)13(42-28)9-41-27-19(34)16(31)11(29)8-40-27/h5-7,11,13,16-20,27-29,31-35H,8-9H2,1-4H3/t11-,13-,16+,17-,18+,19-,20-,27+,28+/m1/s1
- Isomeric Smiles
- COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3774
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Veratriloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Veratriloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Veratriloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veratriloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baillon Veratrilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄秦艽HUANG QIN JIAOBaillon Veratrilla
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047811
Npass
NPC310755
Tcmid
22371
Pub Chem
5315183
Tcmbank
TCMBANKIN038693
Etcm Ingredient
Veratriloside C
Itcmdb Generated
ITX-INGREDIENT-4EC32CEC4C57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O16/c1-36-12-7-5-6-10-15(30)14-22(43-21(10)12)24(37-2)26(39-4)25(38-3)23(14)44-28-20(35)18(33)17(32)13(42-28)9-41-27-19(34)16(31)11(29)8-40-27/h5-7,11,13,16-20,27-29,31-35H,8-9H2,1-4H3/t11-,13-,16+,17-,18+,19-,20-,27+,28+/m1/s1
Mol Wt
626.5640000000006
Mol Log P
-1.377399999999998
In Ch Ikey
KBQNEFOZLNJBRZ-RBLJWTLESA-N
Tcm Name
黄秦艽
Tcm Name2
HUANG QIN JIAO
Mol2 Path
/TCM_database/2007_3d_all/22387.mol2
Reference
696
Num Hdonors
6
Tcm Name En
Baillon Veratrilla
Drug Likeness
0.151
Num Hacceptors
16
Isomeric Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Canonical Smiles
COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Molecular Weight
626.180
Molecular Formula
C28H34O16
Molecular Formula
C28H34O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.151