Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39178
- Core Entity Id
- 71344
- Source Entity Count
- 1
- Preferred Name
- 19-hydroxy-3'-methoxyaglaine c
- Name En
- Pubchem Id
- 100978912
- Smiles Canonical
- CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)O
- Molecular Formula
- C37H44N2O10
- Molecular Weight
- 676.7630
- Inchikey
- VNXFYHIODJMICD-XYDIYOAASA-N
- Inchi
- InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29-,31+,33+,35?,36-,37-/m0/s1
- Isomeric Smiles
- CCC(C)(C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1967
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-Hydroxy-3'-methoxyaglaine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19-Hydroxy-3'-methoxyaglaine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-hydroxy-3'-methoxyaglaine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-hydroxy-3'-methoxyaglaine c
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
HBIN002194
Tcmid
10378
Pub Chem
100978912
Tcmbank
TCMBANKIN043358
Etcm Ingredient
19-Hydroxy-3'-methoxyaglaine C
Itcmdb Generated
ITX-INGREDIENT-AFF2BBA1CF24
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29-,31+,33+,35?,36-,37-/m0/s1
Mol Wt
676.7630000000004
Mol Log P
3.196700000000002
In Ch Ikey
VNXFYHIODJMICD-XYDIYOAASA-N
Tcm Name
米仔兰
Tcm Name2
MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/10379.mol2
Reference
2289
Num Hdonors
4
Tcm Name En
Chu-lan Tree
Drug Likeness
0.252
Num Hacceptors
10
Isomeric Smiles
CCC(C)(C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)O
Canonical Smiles
CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)O
Molecular Weight
676.300
Molecular Formula
C37H44N2O10
Molecular Formula
C37H44N2O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.252