Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38126
- Core Entity Id
- 62056
- Source Entity Count
- 1
- Preferred Name
- 12-o-cinnamoyl-20-o-ikemaoyl sarcostin
- Name En
- Pubchem Id
- 5315901
- Smiles Canonical
- CC(C)C(=CC(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)C
- Molecular Formula
- C37H50O8
- Molecular Weight
- 622.7990
- Inchikey
- WGYDVYMQYWRILT-VNQFYJJGSA-N
- Inchi
- InChI=1S/C37H50O8/c1-23(2)24(3)20-32(40)44-25(4)35(41)18-19-37(43)34(35,6)30(45-31(39)13-12-26-10-8-7-9-11-26)22-29-33(5)16-15-28(38)21-27(33)14-17-36(29,37)42/h7-14,20,23,25,28-30,38,41-43H,15-19,21-22H2,1-6H3/b13-12+,24-20+/t25?,28-,29?,30+,33-,34+,35+,36-,37+/m0/s1
- Isomeric Smiles
- CC(C)/C(=C/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 5.0401
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Cinnamoyl-20-O-Ikemaoyl Sarcostin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-O-Cinnamoyl-20-O-ikemaoyl sarcostin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-o-cinnamoyl-20-o-ikemaoyl sarcostin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-cinnamoyl-20-o-ikemaoyl sarcostin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-cinnamoyl-20-o-ikemaoyl sarcostin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000926
Npass
NPC43263
Tcmid
3709
Sym Map
SMIT20341
Pub Chem
5315901
Tcmbank
TCMBANKIN024341
Etcm Ingredient
12-O-Cinnamoyl-20-O-ikemaoyl sarcostin
Itcmdb Generated
ITX-INGREDIENT-0CFDCC97F056ITX-INGREDIENT-161964A4AC6C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H50O8/c1-23(2)24(3)20-32(40)44-25(4)35(41)18-19-37(43)34(35,6)30(45-31(39)13-12-26-10-8-7-9-11-26)22-29-33(5)16-15-28(38)21-27(33)14-17-36(29,37)42/h7-14,20,23,25,28-30,38,41-43H,15-19,21-22H2,1-6H3/b13-12+,24-20+/t25?,28-,29?,30+,33-,34+,35+,36-,37+/m0/s1
Mol Wt
622.7990000000004
Smiles
CC(C)C(=CC(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)C
Mol Log P
5.040100000000007
Version
v2
In Ch Ikey
WGYDVYMQYWRILT-VNQFYJJGSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.189
Num Hacceptors
8
Isomeric Smiles
CC(C)/C(=C/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)/C
Canonical Smiles
CC(C)C(=CC(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)C
Molecular Weight
622.350
Molecular Formula
C37H50O8
Molecular Formula
C37H50O8
Molecular Formula
C37H50O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.189