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
- 17646
- Core Entity Id
- 22785
- Source Entity Count
- 1
- Preferred Name
- Ducheside b
- Name En
- Pubchem Id
- 5316974
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(O5)O)O)O)O
- Molecular Formula
- C19H14O12
- Molecular Weight
- 434.3090
- Inchikey
- NKEMTKOCZMOURK-QLMQOPPUSA-N
- Inchi
- InChI=1S/C19H14O12/c1-27-13-6(20)2-4-9-8-5(17(25)30-15(9)13)3-7(10(21)14(8)29-16(4)24)28-19-12(23)11(22)18(26)31-19/h2-3,11-12,18-23,26H,1H3/t11-,12-,18+,19-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@H](O5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3145
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ducheside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ducheside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ducheside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ducheside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024541
Npass
NPC30538
Tcmid
6619
Pub Chem
5316974
Tcmbank
TCMBANKIN030169
Etcm Ingredient
Ducheside B
Itcmdb Generated
ITX-INGREDIENT-374D81A6249B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H14O12/c1-27-13-6(20)2-4-9-8-5(17(25)30-15(9)13)3-7(10(21)14(8)29-16(4)24)28-19-12(23)11(22)18(26)31-19/h2-3,11-12,18-23,26H,1H3/t11-,12-,18+,19-/m1/s1
Mol Wt
434.309
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(O5)O)O)O)O
Mol Log P
-0.3145
In Ch Ikey
NKEMTKOCZMOURK-QLMQOPPUSA-N
Num Hdonors
5
Drug Likeness
0.209
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@H](O5)O)O)O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(O5)O)O)O)O
Molecular Weight
434.050
Molecular Formula
C19H14O12
Molecular Formula
C19H14O12
Molecular Formula
C19H14O12
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.257
Quantitative Estimate Of Drug Likeness（Qed）
0.209