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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22793
- Core Entity Id
- 28520
- Source Entity Count
- 1
- Preferred Name
- Isoneotriptophenolide
- Name En
- Pubchem Id
- 190796
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O
- Molecular Formula
- C21H26O4
- Molecular Weight
- 342.4350
- Inchikey
- TYSYVCOVDLVELY-BTYIYWSLSA-N
- Inchi
- InChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3/t15-,21-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9915
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoneotriptophenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoneotriptophenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoneotriptophenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoneotriptophenolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isoneotriptophenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
104331-86-4
Role
alias
Source
HERB_v2
Preferred
No
Name
104331-86-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX36
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20dhnb
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90908925
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90908925
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-8-hydroxy-6-methoxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
104331-86-48-Hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-oneAC1NSX36ACMC-20dhnbDTXSID90908925Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-8-hydroxy-6-methoxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)- (9CI)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030977
Npass
NPC151780
Tcmid
11558
Sym Map
SMIT16051
Pub Chem
1907965318610
Tcmbank
TCMBANKIN030492
Etcm Ingredient
Isoneotriptophenolide
Itcmdb Generated
ITX-INGREDIENT-692E99A6EFB3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3/t15-,21-/m0/s1
Mol Wt
342.4350000000001
Smiles
CC(C)C1=C(C=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O
Mol Log P
3.991500000000004
Version
v1,v2
In Ch Ikey
TYSYVCOVDLVELY-BTYIYWSLSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.826
Num Hacceptors
4
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O
Herb Alias Names
104331-86-4DTXSID909089258-Hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one
Molecular Weight
342.180
Molecular Weight
342.4 g/mol
Molecule Formula
C21H26O4
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.826