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
- 30437
- Core Entity Id
- 37017
- Source Entity Count
- 1
- Preferred Name
- Polystachyne b
- Name En
- Pubchem Id
- 101022939
- Smiles Canonical
- CC1C2CC34COC(=O)C3CC5C(C4C16CC(OC6O2)C7=COC=C7)O5
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- CYIQXXCGDFOHBI-UTNMIVEJSA-N
- Inchi
- InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5
- Cas Id
- Ob Score
- Mol Logp
- 2.4388
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polystachyne B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polystachyne B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polystachyne b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polystachyne b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多睡鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Polystachyne c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polystachyne c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
多睡鼠尾草DUO SUI SHU WEI CAOPolystachyne c
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040511HBIN040512
Npass
NPC53869NPC210691
Tcmid
1766917670
Pub Chem
101022939101022940
Tcmbank
TCMBANKIN043182TCMBANKIN041457
Etcm Ingredient
Polystachyne B
Itcmdb Generated
ITX-INGREDIENT-D349E374CE37
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20+/m1/s1
Mol Wt
358.3900000000001
Smiles
CC1C2CC34COC(=O)C3CC5C(C4C16CC(OC6O2)C7=COC=C7)O5
Mol Log P
2.438800000000001
In Ch Ikey
CYIQXXCGDFOHBI-UTNMIVEJSA-N
Tcm Name
多睡鼠尾草
Tcm Name2
DUO SUI SHU WEI CAO
Mol2 Path
/TCM_database/2007_3d_all/17683.mol2
Reference
3901
Num Hdonors
0
Drug Likeness
0.567
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5
Canonical Smiles
CC1C2CC34COC(=O)C3CC5C(C4C16CC(OC6O2)C7=COC=C7)O5
Molecular Weight
358.140
Molecular Weight
358.4 g/mol
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.567