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
- 29827
- Core Entity Id
- 36336
- Source Entity Count
- 1
- Preferred Name
- Physalin l
- Name En
- Pubchem Id
- 71307570
- Smiles Canonical
- CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C
- Molecular Formula
- C28H32O10
- Molecular Weight
- 528.5540
- Inchikey
- CUSXWWXXAPEFHY-JCKMOMEFSA-N
- Inchi
- InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19-,23-,24+,25+,26-,27-,28+/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5098
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Physalin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Physalin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physalin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physalin l
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Physalin L
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Physalin L
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
113146-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
113146-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166758
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166758
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093775
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093775
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Physalin L(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone113146-74-0CHEBI:166758NS00093775
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039751
Npass
NPC21030
Tcmid
17229
Pub Chem
71307570
Tcmbank
TCMBANKIN040503
Etcm Ingredient
Physalin L
Itcmdb Generated
ITX-INGREDIENT-63BA4B525F8D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19-,23-,24+,25+,26-,27-,28+/m1/s1
Mol Wt
528.5540000000002
Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C
Mol Log P
0.5098000000000003
In Ch Ikey
CUSXWWXXAPEFHY-JCKMOMEFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17243.mol2
Reference
3623, 1703
Num Hdonors
3
Drug Likeness
0.379
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C
Canonical Smiles
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C
Herb Alias Names
113146-74-0(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone(-)-Physalin LCHEBI:166758NS00093775
Molecular Weight
528.200
Molecular Weight
528.5 g/mol
Molecular Formula
C28H32O10
Molecular Formula
C28H32O10
Molecular Formula
C28H32O10
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.379