Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2395
- Core Entity Id
- 5849
- Source Entity Count
- 1
- Preferred Name
- 2-o-methylneovibsanin h
- Name En
- Pubchem Id
- 11750791
- Smiles Canonical
- CC(=CCCC1(CC(C2=C(C1C=COC(=O)C=C(C)C)C(OC2)CC(=O)C)OC)C)C
- Molecular Formula
- C26H38O5
- Molecular Weight
- 430.5850
- Inchikey
- OKVYNVXFESMJAD-HJNUEABRSA-N
- Inchi
- InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23-,26-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@]1(C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4716
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Methylneovibsanin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-O-Methylneovibsanin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-methylneovibsanin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-methylneovibsanin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本荚蒾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN JIA MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Viburnum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-O-Methylneovibsanin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-methylneovibsanin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
日本荚蒾RI BEN JIA MIJapanese Viburnum2-O-Methylneovibsanin I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006255HBIN006256
Npass
NPC10587NPC108287
Tcmid
1460814609
Pub Chem
1175079111362444
Tcmbank
TCMBANKIN041857TCMBANKIN037914
Etcm Ingredient
2-O-Methylneovibsanin H2-O-Methylneovibsanin I
Itcmdb Generated
ITX-INGREDIENT-2F607DF751FDITX-INGREDIENT-895440B4E2FD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23-,26-/m0/s1
Mol Wt
430.5850000000003
Smiles
CC(=CCCC1(CC(C2=C(C1C=COC(=O)C=C(C)C)C(OC2)CC(=O)C)OC)C)C
Mol Log P
5.471600000000006
In Ch Ikey
OKVYNVXFESMJAD-HJNUEABRSA-N
Tcm Name
日本荚蒾
Tcm Name2
RI BEN JIA MI
Mol2 Path
/TCM_database/2007_3d_all/14616.mol2
Reference
2530
Num Hdonors
0
Tcm Name En
Japanese Viburnum
Drug Likeness
0.21
Num Hacceptors
5
Isomeric Smiles
CC(=CCC[C@]1(C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C
Canonical Smiles
CC(=CCCC1(CC(C2=C(C1C=COC(=O)C=C(C)C)C(OC2)CC(=O)C)OC)C)C
Molecular Weight
430.270
Molecular Weight
430.6 g/mol
Molecular Formula
C26H38O5
Molecular Formula
C26H38O5
Molecular Formula
C26H38O5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.210