Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32764
- Core Entity Id
- 39610
- Source Entity Count
- 1
- Preferred Name
- Schisanhenol acetate
- Name En
- Pubchem Id
- 5321169
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC
- Molecular Formula
- C25H32O7
- Molecular Weight
- 444.5240
- Inchikey
- OVPHXTVCLYBRDV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3
- Isomeric Smiles
- CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC
- Cas Id
- Ob Score
- 19.6790
- Mol Logp
- 4.6927
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schisanhenol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisanhenol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisanhenol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisanhenol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisanhenol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
schisanhenol acetate
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043335
Npass
NPC72840
Tcmid
19462
Tcmsp
MOL008987
Sym Map
SMIT10185
Pub Chem
5321169
Tcmbank
TCMBANKIN021382
Etcm Ingredient
Schisanhenol acetate
Itcmdb Generated
ITX-INGREDIENT-226CC7EBB54F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3
Mol Wt
444.5240000000002
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC
Mol Log P
4.692700000000005
Version
v1,v2
In Ch Ikey
OVPHXTVCLYBRDV-UHFFFAOYSA-N
Ob Score
19.67919.67931619.67931602
Suppress
0
Num Hdonors
0
Drug Likeness
0.473
Num Hacceptors
7
Isomeric Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC
Molecule Weight
444.57
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC
Molecular Weight
444.210
Molecular Weight
444.57
Molecular Formula
C25H32O7
Molecular Formula
C25H32O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.473