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
- 32867
- Core Entity Id
- 39726
- Source Entity Count
- 1
- Preferred Name
- Scrolepidoside
- Name En
- Pubchem Id
- 11204697
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)OC)OC
- Molecular Formula
- C32H42O16
- Molecular Weight
- 682.6720
- Inchikey
- DZMZTNAKFQHZDC-BQYBMECYSA-N
- Inchi
- InChI=1S/C32H42O16/c1-14-29(47-22(35)7-5-15-4-6-18(41-2)20(10-15)42-3)26(38)28(40)31(44-14)45-19-11-16(12-33)23-17(19)8-9-43-30(23)48-32-27(39)25(37)24(36)21(13-34)46-32/h4-11,14,17,19,21,23-34,36-40H,12-13H2,1-3H3/b7-5+/t14-,17-,19+,21+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.6682
- Num H Donors
- 7
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scrolepidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scrolepidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scrolepidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ACon1_001842
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001842
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00180085-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00180085-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ACon1_001842NCGC00180085-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043460
Npass
NPC125518
Tcmid
19553
Pub Chem
11204697
Tcmbank
TCMBANKIN046447
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H42O16/c1-14-29(47-22(35)7-5-15-4-6-18(41-2)20(10-15)42-3)26(38)28(40)31(44-14)45-19-11-16(12-33)23-17(19)8-9-43-30(23)48-32-27(39)25(37)24(36)21(13-34)46-32/h4-11,14,17,19,21,23-34,36-40H,12-13H2,1-3H3/b7-5+/t14-,17-,19+,21+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-/m0/s1
Mol Wt
682.6720000000001
Smiles
CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)OC)OC
Mol Log P
-1.668199999999993
In Ch Ikey
DZMZTNAKFQHZDC-BQYBMECYSA-N
Mol2 Path
/TCM_database/2007_3d_all/19568.mol2
Reference
5251
Num Hdonors
7
Drug Likeness
0.079
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)OC
Canonical Smiles
CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)OC)OC
Herb Alias Names
ACon1_001842NCGC00180085-01
Molecular Formula
C32H42O16
Molecular Formula
C32H42O16
Num Rotatable Bonds
11