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
- 33314
- Core Entity Id
- 40221
- Source Entity Count
- 1
- Preferred Name
- Siegesbeckiol
- Name En
- Pubchem Id
- 101625121
- Smiles Canonical
- CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)O)C
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.4890
- Inchikey
- QCESQQPIRWFJRU-BNQZHTPESA-N
- Inchi
- InChI=1S/C20H34O3/c1-17(2)9-14(22)10-18(3)15(17)6-7-19-8-13(4-5-16(18)19)20(23,11-19)12-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1134
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siegesbeckiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Siegesbeckiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siegesbeckiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Siegesbeckiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
息县
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common St. Paulswort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
息县XI XIANCommon St. Paulswort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043993
Npass
NPC220024
Tcmid
19861
Pub Chem
101625121
Tcmbank
TCMBANKIN044957
Etcm Ingredient
Siegesbeckiol
Itcmdb Generated
ITX-INGREDIENT-021EB35C47EB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O3/c1-17(2)9-14(22)10-18(3)15(17)6-7-19-8-13(4-5-16(18)19)20(23,11-19)12-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19+,20+/m1/s1
Mol Wt
322.489
Mol Log P
3.113400000000003
In Ch Ikey
QCESQQPIRWFJRU-BNQZHTPESA-N
Tcm Name
息县
Tcm Name2
XI XIAN
Mol2 Path
/TCM_database/2007_3d_all/19876.mol2
Reference
9, 660, 4067
Num Hdonors
3
Tcm Name En
Common St. Paulswort
Drug Likeness
0.695
Num Hacceptors
3
Isomeric Smiles
C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C)O
Canonical Smiles
CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)O)C
Molecular Weight
322.250
Molecular Weight
322.5 g/mol
Molecular Formula
C20H34O3
Molecular Formula
C20H34O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.800
Quantitative Estimate Of Drug Likeness（Qed）
0.695