Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21912
- Core Entity Id
- 27540
- Source Entity Count
- 1
- Preferred Name
- Hypolide methyl ether
- Name En
- Pubchem Id
- 156286
- Smiles Canonical
- CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)OC
- Molecular Formula
- C21H26O3
- Molecular Weight
- 326.4360
- Inchikey
- JQYCSQASGZODFD-GHTZIAJQSA-N
- Inchi
- InChI=1S/C21H26O3/c1-12(2)13-5-7-17-15(19(13)23-4)6-8-18-16-11-24-20(22)14(16)9-10-21(17,18)3/h5,7,12,18H,6,8-11H2,1-4H3/t18-,21+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.2859
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypolide Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypolide methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypolide methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypolide methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hypolide methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3bR,9bS)-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
(3bR,9bS)-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
(3bR,9bS)-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
itcmdb_public
Preferred
No
Name
(3bR,9bS)-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
HERB_v2
Preferred
No
Name
74311-48-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
74311-48-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132622
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132622
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70225324
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70225324
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy- 9b-methyl-7-(1-methylethyl)-, (3bR-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy- 9b-methyl-7-(1-methylethyl)-, (3bR-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptophenolide methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptophenolide methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho(2,1-e)(2)benzofuran-1-one(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one74311-48-1CHEBI:132622DTXSID70225324Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy- 9b-methyl-7-(1-methylethyl)-, (3bR-trans)-Triptophenolide methyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029866
Npass
NPC293639
Tcmid
10899
Sym Map
SMIT15930
Pub Chem
156286
Tcmbank
TCMBANKIN003164
Etcm Ingredient
Hypolide methyl ether
Itcmdb Generated
ITX-INGREDIENT-21268C913BB3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H26O3/c1-12(2)13-5-7-17-15(19(13)23-4)6-8-18-16-11-24-20(22)14(16)9-10-21(17,18)3/h5,7,12,18H,6,8-11H2,1-4H3/t18-,21+/m0/s1
Mol Wt
326.436
Smiles
CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)OC
Mol Log P
4.285900000000004
Version
v1,v2
In Ch Ikey
JQYCSQASGZODFD-GHTZIAJQSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.761
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC
Canonical Smiles
CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)OC
Herb Alias Names
Triptophenolide methyl ether74311-48-1(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-oneCHEBI:132622DTXSID70225324(3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-onePhenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy- 9b-methyl-7-(1-methylethyl)-, (3bR-trans)-Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-(3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro(1,2-c)furan-1(3H)-one(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho(2,1-e)(2)benzofuran-1-one
Molecular Weight
326.190
Molecule Formula
C21H26O3
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.839