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
- 28759
- Core Entity Id
- 35153
- Source Entity Count
- 1
- Preferred Name
- Otivarin
- Name En
- Pubchem Id
- 102574800
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3C(C(OC3=O)C)O)O)O)O
- Molecular Formula
- C37H68O8
- Molecular Weight
- 640.9430
- Inchikey
- BIXWLUMDIFSPDE-UEXGOLEZSA-N
- Inchi
- InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28?,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1
- Isomeric Smiles
- CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.9086
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Otivarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Otivarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Otivarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Otivarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛叶番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cherimoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛叶番荔枝MAO YE FAN LI ZHICherimoya
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038399
Npass
NPC89235
Tcmid
16255
Pub Chem
102574800
Tcmbank
TCMBANKIN043925
Etcm Ingredient
Otivarin
Itcmdb Generated
ITX-INGREDIENT-A0FD19A5D663
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28?,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1
Mol Wt
640.9430000000008
Mol Log P
6.908600000000011
In Ch Ikey
BIXWLUMDIFSPDE-UEXGOLEZSA-N
Tcm Name
毛叶番荔枝
Tcm Name2
MAO YE FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/16266.mol2
Reference
2813, 1548
Num Hdonors
4
Tcm Name En
Cherimoya
Drug Likeness
0.063
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3C(C(OC3=O)C)O)O)O)O
Molecular Weight
640.490
Molecular Weight
640.9 g/mol
Molecular Formula
C37H68O8
Molecular Formula
C37H68O8
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.264
Quantitative Estimate Of Drug Likeness（Qed）
0.063