ITCMDBv1
IngredientID 31976

Rocaglamide

C29H31NO7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Reference: 8Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31976
Core Entity Id
38731
Source Entity Count
1
Preferred Name
Rocaglamide
Name En
Pubchem Id
331783
Smiles Canonical
CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
Molecular Formula
C29H31NO7
Molecular Weight
505.5670
Inchikey
DAPAQENNNINUPW-IDAMAFBJSA-N
Inchi
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
Isomeric Smiles
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
Cas Id
Ob Score
Mol Logp
3.0506
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.5320
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Rocaglamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rocaglamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocaglamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rocaglamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
米仔兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI ZI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chu-lan Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
84573-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
84573-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66309
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66309
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL438139
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL438139
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002701812
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002701812
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC326408
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC326408
Role
alias
Source
HERB_v2
Preferred
No
Name
Roc-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roc-A
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

米仔兰MI ZI LANChu-lan Tree(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-84573-16-0CHEBI:66309CHEMBL438139MLS002701812NSC326408Roc-A

Cross References

Trusted external identifiers retained for this final record.

Hit
C0373
Herb
HBIN042379
Npass
NPC206061
Tcmid
18867
Pub Chem
331783
Tcmbank
TCMBANKIN036791
Etcm Ingredient
Rocaglamide
Itcmdb Generated
ITX-INGREDIENT-FC4054775D87

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
Mol Wt
505.5670000000002
Mol Log P
3.050600000000001
In Ch Ikey
DAPAQENNNINUPW-IDAMAFBJSA-N
Tcm Name
米仔兰
Tcm Name2
MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/18882.mol2
Reference
1521
Num Hdonors
2
Tcm Name En
Chu-lan Tree
Drug Likeness
0.532
Num Hacceptors
7
Isomeric Smiles
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
Canonical Smiles
CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
Herb Alias Names
84573-16-0Roc-AMLS002701812CHEMBL438139CHEBI:66309NSC326408NSC-326408(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-
Molecular Weight
505.210
Molecular Weight
505.6 g/mol
Molecular Formula
C29H31NO7
Molecular Formula
C29H31NO7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.532