Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4536
- Core Entity Id
- 8231
- Source Entity Count
- 1
- Preferred Name
- 3'-hydroxy-n-demethylrocaglamide
- Name En
- Pubchem Id
- 10625427
- Smiles Canonical
- CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5
- Molecular Formula
- C28H29NO8
- Molecular Weight
- 507.5390
- Inchikey
- DAJQAGPFCQEWFJ-GWNOIRNCSA-N
- Inchi
- InChI=1S/C28H29NO8/c1-29-26(32)22-23(15-8-6-5-7-9-15)28(16-10-11-19(35-3)18(30)12-16)27(33,25(22)31)24-20(36-4)13-17(34-2)14-21(24)37-28/h5-14,22-23,25,30-31,33H,1-4H3,(H,29,32)/t22-,23-,25-,27+,28+/m1/s1
- Isomeric Smiles
- CNC(=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)O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 2.4140
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Hydroxy-N-demethylrocaglamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Hydroxy-N-demethylrocaglamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-hydroxy-n-demethylrocaglamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-hydroxy-n-demethylrocaglamide
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
米仔兰MI ZI LANChu-lan Tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008730
Tcmid
9980
Pub Chem
10625427
Tcmbank
TCMBANKIN048501
Etcm Ingredient
3'-Hydroxy-N-demethylrocaglamide
Itcmdb Generated
ITX-INGREDIENT-69E59ABB9384
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H29NO8/c1-29-26(32)22-23(15-8-6-5-7-9-15)28(16-10-11-19(35-3)18(30)12-16)27(33,25(22)31)24-20(36-4)13-17(34-2)14-21(24)37-28/h5-14,22-23,25,30-31,33H,1-4H3,(H,29,32)/t22-,23-,25-,27+,28+/m1/s1
Mol Wt
507.5390000000002
Mol Log P
2.414000000000001
In Ch Ikey
DAJQAGPFCQEWFJ-GWNOIRNCSA-N
Tcm Name
米仔兰
Tcm Name2
MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/09981.mol2
Reference
2289
Num Hdonors
4
Tcm Name En
Chu-lan Tree
Drug Likeness
0.401
Num Hacceptors
8
Isomeric Smiles
CNC(=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)O)C5=CC=CC=C5
Canonical Smiles
CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5
Molecular Weight
537.240
Molecular Formula
C30H35NO8
Molecular Formula
C28H29NO8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.748
Quantitative Estimate Of Drug Likeness（Qed）
0.401