Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36697
- Core Entity Id
- 43985
- Source Entity Count
- 1
- Preferred Name
- Wikstroemin
- Name En
- Pubchem Id
- 11972298
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
- Molecular Formula
- C28H32O15
- Molecular Weight
- 608.5490
- Inchikey
- WIGKZVISOMPZRU-WGFIQVRRSA-N
- Inchi
- InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23+,24+,25-,26-,27-,28+/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
- Cas Id
- Ob Score
- 42.2490
- Mol Logp
- -1.8229
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wikstroemin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wikstroemin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wikstroemin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wikstroemin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
wikstroemin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048246
Npass
NPC218636
Tcmid
22652
Tcmsp
MOL011122
Sym Map
SMIT12058
Tcm Id
12324273
Pub Chem
11972298
Tcmbank
TCMBANKIN004670
Etcm Ingredient
Wikstroemin
Itcmdb Generated
ITX-INGREDIENT-32BC6EC0E5C4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23+,24+,25-,26-,27-,28+/m1/s1
Mol Wt
608.5490000000002
Smiles
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
Mol Log P
-1.822899999999999
Version
v1,v2
In Ch Ikey
WIGKZVISOMPZRU-WGFIQVRRSA-N
Ob Score
42.24942.2493469142.249347
Suppress
0
Num Hdonors
8
Drug Likeness
0.14
Num Hacceptors
15
Isomeric Smiles
COC1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
Molecule Weight
608.6
Canonical Smiles
COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
Molecular Weight
608.170
Molecular Weight
608.6
Molecular Formula
C28H32O15
Molecular Formula
C28H32O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.140