Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17364
- Core Entity Id
- 22469
- Source Entity Count
- 1
- Preferred Name
- Dioslupecin a
- Name En
- Pubchem Id
- 21582590
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C
- Molecular Formula
- C39H56O3
- Molecular Weight
- 572.8740
- Inchikey
- LUJLGKGMUFEQQU-YSAFWIGWSA-N
- Inchi
- InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3/b16-11+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.9947
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dioslupecin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dioslupecin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dioslupecin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dioslupecin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maritime Persimmon*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(Z)-Coumaroyllupeol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(z)-coumaroyllupeol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小花木榄果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA MU LAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Bruguiera Fruit*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海柿HAI SHIMaritime Persimmon*3-(Z)-Coumaroyllupeol小花木榄果XIAO HUA MU LAN GUOSmallflower Bruguiera Fruit*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024183HBIN009770
Npass
NPC185487NPC92559
Tcmid
64504168
Pub Chem
21582590101746562
Tcmbank
TCMBANKIN049712TCMBANKIN022843TCMBANKIN058709
Etcm Ingredient
Dioslupecin A
Itcmdb Generated
ITX-INGREDIENT-1B0B44B2160AITX-INGREDIENT-4D129316A624ITX-INGREDIENT-E31ABFE36054
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3/b16-11+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
Mol Wt
572.8740000000004
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C
Mol Log P
9.994699999999995
In Ch Ikey
LUJLGKGMUFEQQU-YSAFWIGWSA-N
Tcm Name
海柿
Tcm Name2
HAI SHI
Mol2 Path
/TCM_database/2007_3d_all/06451.mol2
Reference
1521, 2532
Num Hdonors
1
Tcm Name En
Maritime Persimmon*
Drug Likeness
0.222
Num Hacceptors
3
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C
Molecular Weight
572.420
Molecular Formula
C39H56O3
Molecular Formula
C39H56O3
Molecular Formula
C39H56O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.797
Quantitative Estimate Of Drug Likeness（Qed）
0.222