Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26562
- Core Entity Id
- 32713
- Source Entity Count
- 1
- Preferred Name
- Molvizarin
- Name En
- Pubchem Id
- 44337885
- Smiles Canonical
- O1[C@@]([H])([C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H ])([H])[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C3=C([H])[C@]([H])(C([H])([H])[H])OC3=O)O[H])C2([H])[H]
- Molecular Formula
- C35H62O7
- Molecular Weight
- 594.8740
- Inchikey
- YVZIPERWMPDEIZ-XDBACSEOSA-N
- Inchi
- InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1
- Isomeric Smiles
- CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0777
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Molvizarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Molvizarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Molvizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Molvizarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
番荔枝;毛叶番荔枝;牛心番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Custard Apple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL110333
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL110333
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
番荔枝;毛叶番荔枝;牛心番荔枝FAN LI ZHICustard AppleCHEMBL110333
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035640
Npass
NPC39754
Tcmid
1489825779
Pub Chem
44337885
Tcmbank
TCMBANKIN050684
Etcm Ingredient
Molvizarin
Itcmdb Generated
ITX-INGREDIENT-D176E544094EITX-INGREDIENT-EFE7B6208ECB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1
Mol Wt
594.8740000000007
Smiles
O1[C@@]([H])([C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H
])([H])[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C3=C([H])[C@]([H])(C([H])([H])[H])OC3=O)O[H])C2([H])[H]
Mol Log P
7.07770000000001
In Ch Ikey
YVZIPERWMPDEIZ-XDBACSEOSA-N
Tcm Name
番荔枝;毛叶番荔枝;牛心番荔枝
Tcm Name2
FAN LI ZHI
Mol2 Path
/TCM_database/2003_3d_all/5961.mol2
Reference
1045, 1546, 1547, 1548, 50
Num Hdonors
3
Tcm Name En
Custard Apple
Drug Likeness
0.086
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
Herb Alias Names
CHEMBL110333
Molecular Weight
592.470
Molecular Formula
C36H64O6
Molecular Formula
C36H64O6
Molecular Formula
C35H62O7
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.729
Quantitative Estimate Of Drug Likeness（Qed）
0.095