Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8492
- Core Entity Id
- 12610
- Source Entity Count
- 1
- Preferred Name
- 7-methoxyrosmanol
- Name En
- Pubchem Id
- 23243692
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- XNPVHIQPSAZTLC-NYUBLWNDSA-N
- Inchi
- InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9118
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxyrosmanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxyrosmanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methoxyrosmanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxyrosmanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bR,8aS,9S,10S)-3,4-dihydroxy-2-isopropyl-10-methoxy-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bR,8aS,9S,10S)-3,4-dihydroxy-2-isopropyl-10-methoxy-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
113085-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
113085-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylrosmanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylrosmanol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-beta-Methoxyrosmanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-beta-Methoxyrosmanol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760247
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464376
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464376
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801316214
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801316214
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one(4bR,8aS,9S,10S)-3,4-dihydroxy-2-isopropyl-10-methoxy-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one113085-62-47-O-Methylrosmanol7-beta-MethoxyrosmanolAKOS040760247CHEMBL464376DTXSID801316214
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013346
Npass
NPC246229
Tcmid
14078
Pub Chem
23243692
Tcmbank
TCMBANKIN034942
Etcm Ingredient
7-Methoxyrosmanol
Itcmdb Generated
ITX-INGREDIENT-4620BD6862E6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1
Mol Wt
360.45
Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O
Mol Log P
3.911800000000004
In Ch Ikey
XNPVHIQPSAZTLC-NYUBLWNDSA-N
Num Hdonors
2
Drug Likeness
0.618
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O
Herb Alias Names
7-O-Methylrosmanol113085-62-4(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one7-beta-MethoxyrosmanolCHEMBL464376DTXSID801316214(4bR,8aS,9S,10S)-3,4-dihydroxy-2-isopropyl-10-methoxy-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-oneAKOS040760247
Molecular Weight
360.190
Molecular Weight
360.4 g/mol
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.189
Quantitative Estimate Of Drug Likeness（Qed）
0.618