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: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38421
- Core Entity Id
- 64552
- Source Entity Count
- 1
- Preferred Name
- 13-oxyingenol-13-dodecanoate-20-hexanoate
- Name En
- Pubchem Id
- 59052902
- Smiles Canonical
- CCCCCCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)COC(=O)CCCCC)O)O)O)C)C
- Molecular Formula
- C38H60O8
- Molecular Weight
- 644.8900
- Inchikey
- ZZCURNYNYCQNLR-FYTNZWFNSA-N
- Inchi
- InChI=1S/C38H60O8/c1-7-9-11-12-13-14-15-16-18-20-30(40)46-37-23-26(4)36-22-25(3)32(41)38(36,44)33(42)27(24-45-29(39)19-17-10-8-2)21-28(34(36)43)31(37)35(37,5)6/h21-22,26,28,31-33,41-42,44H,7-20,23-24H2,1-6H3/t26-,28+,31-,32+,33-,36+,37+,38-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)CCCCC)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5331
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Oxyingenol-13-Dodecanoate-20-Hexanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13-Oxyingenol-13-Dodecanoate-20-Hexanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-Oxyingenol-13-dodecanoate-20-hexanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-Oxyingenol-13-dodecanoate-20-hexanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-oxyingenol-13-dodecanoate-20-hexanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-oxyingenol-13-dodecanoate-20-hexanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甘遂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN SUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kansui Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘遂GAN SUIKansui Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001284
Tcmid
16438
Sym Map
SMIT17061
Pub Chem
59052902
Tcmbank
TCMBANKIN038432
Etcm Ingredient
13-Oxyingenol-13-dodecanoate-20-hexanoate
Itcmdb Generated
ITX-INGREDIENT-DAA82D6BD09A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H60O8/c1-7-9-11-12-13-14-15-16-18-20-30(40)46-37-23-26(4)36-22-25(3)32(41)38(36,44)33(42)27(24-45-29(39)19-17-10-8-2)21-28(34(36)43)31(37)35(37,5)6/h21-22,26,28,31-33,41-42,44H,7-20,23-24H2,1-6H3/t26-,28+,31-,32+,33-,36+,37+,38-/m1/s1
Mol Wt
644.8900000000002
Mol Log P
6.53310000000001
Version
v1,v2
In Ch Ikey
ZZCURNYNYCQNLR-FYTNZWFNSA-N
Suppress
0
Tcm Name
甘遂
Tcm Name2
GAN SUI
Mol2 Path
/TCM_database/2007_3d_all/16449.mol2
Reference
2953
Num Hdonors
3
Tcm Name En
Kansui Euphorbia
Drug Likeness
0.093
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)CCCCC)O)O)O)C)C
Canonical Smiles
CCCCCCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)COC(=O)CCCCC)O)O)O)C)C
Molecular Weight
644.430
Molecular Formula
C38H60O8
Molecular Formula
C38H60O8
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.093