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
- 8455
- Core Entity Id
- 12567
- Source Entity Count
- 1
- Preferred Name
- 7-isovaleroylcycloepiatalantin
- Name En
- Pubchem Id
- 101135531
- Smiles Canonical
- CC(C)CC(=O)OC1C(=O)C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C
- Molecular Formula
- C31H36O9
- Molecular Weight
- 552.6200
- Inchikey
- XCCVRHOIHNXBNH-BCOHAVPCSA-N
- Inchi
- InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23+,24+,27-,28-,29-,30?,31+/m0/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8988
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Isovaleroylcycloepiatalantin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Isovaleroylcycloepiatalantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-isovaleroylcycloepiatalantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-isovaleroylcycloepiatalantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
东风橘根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FENG JU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Boxleaf Atalantia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
东风橘根DONG FENG JU GENBoxleaf Atalantia Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013302
Npass
NPC172085
Tcmid
11755
Pub Chem
101135531
Tcmbank
TCMBANKIN041221
Etcm Ingredient
7-Isovaleroylcycloepiatalantin
Itcmdb Generated
ITX-INGREDIENT-8C5A5C0FDADE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23+,24+,27-,28-,29-,30?,31+/m0/s1
Mol Wt
552.6200000000003
Mol Log P
3.898800000000002
In Ch Ikey
XCCVRHOIHNXBNH-BCOHAVPCSA-N
Tcm Name
东风橘根
Tcm Name2
DONG FENG JU GEN
Mol2 Path
/TCM_database/2007_3d_all/11758.mol2
Reference
3075
Num Hdonors
0
Tcm Name En
Boxleaf Atalantia Root
Drug Likeness
0.311
Num Hacceptors
9
Isomeric Smiles
CC(C)CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C
Canonical Smiles
CC(C)CC(=O)OC1C(=O)C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C
Molecular Weight
552.240
Molecular Weight
552.6 g/mol
Molecular Formula
C31H36O9
Molecular Formula
C31H36O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.718
Quantitative Estimate Of Drug Likeness（Qed）
0.311