Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30884
- Core Entity Id
- 37512
- Source Entity Count
- 1
- Preferred Name
- Pseudoneolinderane
- Name En
- Pubchem Id
- 497202
- Smiles Canonical
- CC1=COC2=C1C3C=C(CCC4C(C2)(O4)C)C(=O)O3
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- NJMLHRWYACXVHJ-IFUGULHKSA-N
- Inchi
- InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15-/m1/s1
- Isomeric Smiles
- CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@@](C2)(O4)C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 2.6061
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoneolinderane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoneolinderane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudoneolinderane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoneolinderane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鼎湖钓樟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING HU DIAO ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chun’s Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,8R,10S)-3,8-Dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,8R,10S)-3,8-Dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20082-45-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20082-45-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3,10a-Dimethyl-4,8,9,9a,10a,11-hexahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,10a-Dimethyl-4,8,9,9a,10a,11-hexahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735408
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735408
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77197
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77197
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90942107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90942107
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鼎湖钓樟DING HU DIAO ZHANGChun’s Spicebush(1R,8R,10S)-3,8-Dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one20082-45-53,10a-Dimethyl-4,8,9,9a,10a,11-hexahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-6-one5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-AKOS040735408DA-77197DTXSID90942107
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041060
Npass
NPC286130
Tcmid
18039
Pub Chem
49720257400551
Tcmbank
TCMBANKIN037351
Etcm Ingredient
Pseudoneolinderane
Itcmdb Generated
ITX-INGREDIENT-D55BF2DB115A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15-/m1/s1
Mol Wt
260.2889999999999
Mol Log P
2.606120000000001
In Ch Ikey
NJMLHRWYACXVHJ-IFUGULHKSA-N
Tcm Name
鼎湖钓樟
Tcm Name2
DING HU DIAO ZHANG
Mol2 Path
/TCM_database/2007_3d_all/18053.mol2
Reference
4224
Num Hdonors
0
Tcm Name En
Chun’s Spicebush
Drug Likeness
0.531
Num Hacceptors
4
Isomeric Smiles
CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@@](C2)(O4)C)C(=O)O3
Canonical Smiles
CC1=COC2=C1C3C=C(CCC4C(C2)(O4)C)C(=O)O3
Herb Alias Names
20082-45-55H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-(1R,8R,10S)-3,8-Dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-oneDTXSID90942107AKOS040735408DA-771973,10a-Dimethyl-4,8,9,9a,10a,11-hexahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-6-one5H-7,4-Methenofuro [3,2-c] oxireno[f]oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8-11a-dimethyl-, (1aS,7R,11aS)-
Molecular Weight
260.100
Molecular Weight
260.28 g/mol
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.556
Quantitative Estimate Of Drug Likeness（Qed）
0.739