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
- 32023
- Core Entity Id
- 38783
- Source Entity Count
- 1
- Preferred Name
- Rosmaricine
- Name En
- Pubchem Id
- 330877
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
- Molecular Formula
- C20H27NO4
- Molecular Weight
- 345.4390
- Inchikey
- NFXKGLBUURRKEA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2241
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosmaricine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosmaricine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rosmaricine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosmaricine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3650-11-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3650-11-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-amino-3,4-dihydroxy-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
8-amino-3,4-dihydroxy-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
CHEBI:174658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174658
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-320539
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC320539
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3650-11-18-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-oneCHEBI:174658NSC-320539NSC320539
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042435
Tcmid
18909
Tcm Id
108823798
Pub Chem
330877
Tcmbank
TCMBANKIN027330
Etcm Ingredient
Rosmaricine
Itcmdb Generated
ITX-INGREDIENT-B17324000DB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3
Mol Wt
345.439
Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
Mol Log P
3.224100000000002
In Ch Ikey
NFXKGLBUURRKEA-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.537
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
Herb Alias Names
8-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one3650-11-1NSC320539CHEBI:174658NSC-3205398-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one
Molecular Weight
345.190
Molecular Weight
345.4 g/mol
Molecular Formula
C20H27NO4
Molecular Formula
C20H27NO4
Molecular Formula
C20H27NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.445
Quantitative Estimate Of Drug Likeness（Qed）
0.537