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
- 33286
- Core Entity Id
- 40190
- Source Entity Count
- 1
- Preferred Name
- Sibiricaphenone
- Name En
- Pubchem Id
- 5321295
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O
- Molecular Formula
- C20H28O11
- Molecular Weight
- 444.4330
- Inchikey
- FOOOHAFYCMYYBP-QLDOSHOCSA-N
- Inchi
- InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0803
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricaphenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sibiricaphenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sibiricaphenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricaphenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sibiricaphenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sibiricaphenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
西伯利亚远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BO LI YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西伯利亚远志XI BO LI YA YUAN ZHISiberian Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043958
Npass
NPC122357
Tcmid
19840
Sym Map
SMIT26790
Pub Chem
5321295
Tcmbank
TCMBANKIN041754
Etcm Ingredient
sibiricaphenone
Itcmdb Generated
ITX-INGREDIENT-81D647D3F9CEITX-INGREDIENT-C403198C65AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
Mol Wt
444.4330000000002
Mol Log P
-2.080299999999998
Version
v2
In Ch Ikey
FOOOHAFYCMYYBP-QLDOSHOCSA-N
Suppress
0
Tcm Name
西伯利亚远志
Tcm Name2
XI BO LI YA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/19855.mol2
Reference
691
Num Hdonors
6
Tcm Name En
Siberian Milkwort
Drug Likeness
0.266
Num Hacceptors
11
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O
Molecular Weight
444.160
Molecular Weight
444.4 g/mol
Molecular Formula
C20H28O11
Molecular Formula
C20H28O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.266