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
- 30439
- Core Entity Id
- 37019
- Source Entity Count
- 1
- Preferred Name
- Polystachyne d
- Name En
- Pubchem Id
- 101022941
- Smiles Canonical
- CC12CC(OC(=O)C1CCC34C2C5C(O5)CC3C(=O)OC4)C6=COC=C6
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- BDWVNKPNDKVTME-BFFFHLOQSA-N
- Inchi
- InChI=1S/C20H22O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5,8,11-16H,2,4,6-7,9H2,1H3/t11-,12+,13+,14-,15+,16+,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C[C@H]3C(=O)OC4)C6=COC=C6
- Cas Id
- Ob Score
- Mol Logp
- 2.6306
- 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 D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polystachyne d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polystachyne d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polystachyne d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040513
Npass
NPC141043
Tcmid
17671
Pub Chem
101022941
Tcmbank
TCMBANKIN039783
Etcm Ingredient
Polystachyne D
Itcmdb Generated
ITX-INGREDIENT-A25183E7BB23
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5,8,11-16H,2,4,6-7,9H2,1H3/t11-,12+,13+,14-,15+,16+,19-,20-/m1/s1
Mol Wt
358.3900000000001
Smiles
CC12CC(OC(=O)C1CCC34C2C5C(O5)CC3C(=O)OC4)C6=COC=C6
Mol Log P
2.630600000000001
In Ch Ikey
BDWVNKPNDKVTME-BFFFHLOQSA-N
Mol2 Path
/TCM_database/2007_3d_all/17685.mol2
Reference
3901
Num Hdonors
0
Drug Likeness
0.567
Num Hacceptors
6
Isomeric Smiles
C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C[C@H]3C(=O)OC4)C6=COC=C6
Canonical Smiles
CC12CC(OC(=O)C1CCC34C2C5C(O5)CC3C(=O)OC4)C6=COC=C6
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)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.567