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
- 30922
- Core Entity Id
- 37554
- Source Entity Count
- 1
- Preferred Name
- Psilostachyin b
- Name En
- Pubchem Id
- 5320768
- Smiles Canonical
- CC1=C2CCC(=O)OC2(C3C(CC1)C(=C)C(=O)O3)C
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- IOGFBFUSBVLQMS-PSOPSSQASA-N
- Inchi
- InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1
- Isomeric Smiles
- CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2902
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psilostachyin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psilostachyin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psilostachyin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
psilostachyin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6995-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6995-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000568
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_000568
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734491
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734491
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182461
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182461
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90904245
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90904245
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000968
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000968
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385924-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385924-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 106391
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 106391
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione6995-02-4ACon0_000568AKOS040734491CHEBI:182461DTXSID90904245MEGxp0_000968NCGC00385924-01NSC 106391
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041104
Npass
NPC12363
Tcmid
18068
Pub Chem
5320768
Tcmbank
TCMBANKIN028401
Etcm Ingredient
Psilostachyin B
Itcmdb Generated
ITX-INGREDIENT-D039B6E261E3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1
Mol Wt
262.3049999999999
Smiles
CC1=C2CCC(=O)OC2(C3C(CC1)C(=C)C(=O)O3)C
Mol Log P
2.2902
In Ch Ikey
IOGFBFUSBVLQMS-PSOPSSQASA-N
Num Hdonors
0
Drug Likeness
0.382
Num Hacceptors
4
Isomeric Smiles
CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Canonical Smiles
CC1=C2CCC(=O)OC2(C3C(CC1)C(=C)C(=O)O3)C
Herb Alias Names
6995-02-4(1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dioneMEGxp0_000968ACon0_000568DTXSID90904245CHEBI:182461AKOS040734491NSC 106391NCGC00385924-01
Molecular Weight
262.120
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.510
Quantitative Estimate Of Drug Likeness（Qed）
0.382