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
- 53756
- Core Entity Id
- 96767
- Source Entity Count
- 1
- Preferred Name
- 2,4-cis-Isoannonareticin (2-1)
- Name En
- Pubchem Id
- 44568092
- Smiles Canonical
- CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3C[C@H](CC(C)=O)C(=O)O3)O2)O1
- Molecular Formula
- C37H66O7
- Molecular Weight
- 622.4800
- Inchikey
- KGGVWMAPBXIMEM-RWAFSQKHSA-N
- Inchi
- InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 9.4000
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 25
- Drug Likeness
- Polar Surface Area
- 102.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-cis-Isoannonareticin (2-1)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-cis-Isoannonareticin (2-1)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛心番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XIN FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BuIIocksheart CustardappIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4-trans-Isoannonareticin (2-2)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛心番荔枝NIU XIN FAN LI ZHIBuIIocksheart CustardappIe2,4-trans-Isoannonareticin (2-2)
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN051330
Etcm Ingredient
2,4-cis-Isoannonareticin (2-1)
Itcmdb Generated
ITX-INGREDIENT-3E7A0A0128AFITX-INGREDIENT-C0A33019E0BF
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(O[C@@]1([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@]2([H])O[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])[C@@]3([H])OC(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])C3([H])[H])C([H])(
[H])C2([H])[H]
Tcm Name
牛心番荔枝
Tcm Name2
NIU XIN FAN LI ZHI
Mol2 Path
/TCM_database/2003_3d_all/4333.mol2
Reference
432
Tcm Name En
BuIIocksheart CustardappIe
Molecular Weight
622.480
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Fda Maximum Daily Dose (Fdamdd)
0.586
Quantitative Estimate Of Drug Likeness（Qed）
0.078