Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5335
- Core Entity Id
- 9119
- Source Entity Count
- 1
- Preferred Name
- (3s,5r,6s,7 e,9r)-5,6-epoxy-3,9-dihydroxy-7-megastigmene
- Name En
- Pubchem Id
- 23251169
- Smiles Canonical
- CC(C=CC12C(CC(CC1(O2)C)O)(C)C)O
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.3160
- Inchikey
- BVNCCXWAZAZQNM-CLTYBQGASA-N
- Inchi
- InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13+/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6320
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,5R,6S,7E,9R)-5,6-Epoxy-3,9-dihydroxy-7-megastigmene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r,6s,7 e,9r)-5,6-epoxy-3,9-dihydroxy-7-megastigmene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,5r,6s,7 e,9r)-5,6-epoxy-3,9-dihydroxy-7-megastigmene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
派克夜香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PA KE YE XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parqui Cestrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R,6S,7E,9R)-5,6-Epoxy-3,9-dihydroxy-7-megastigmene派克夜香树PA KE YE XIANG SHUParqui Cestrum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009657
Tcmid
413927078
Pub Chem
23251169
Tcmbank
TCMBANKIN007872
Itcmdb Generated
ITX-INGREDIENT-54F16E427C25
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13+/m1/s1
Mol Wt
226.316
Mol Log P
1.632
In Ch Ikey
BVNCCXWAZAZQNM-CLTYBQGASA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/07079.mol2
Reference
3776
Num Hdonors
2
Tcm Name En
Parqui Cestrum
Drug Likeness
0.556
Num Hacceptors
3
Isomeric Smiles
C[C@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O
Canonical Smiles
CC(C=CC12C(CC(CC1(O2)C)O)(C)C)O
Molecular Formula
C13H22O3
Num Rotatable Bonds
2