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
- 24418
- Core Entity Id
- 30330
- Source Entity Count
- 1
- Preferred Name
- Leptostachyol acetate
- Name En
- Pubchem Id
- 5318978
- Smiles Canonical
- CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC
- Molecular Formula
- C26H28O12
- Molecular Weight
- 532.4980
- Inchikey
- WDWKBCKXTIIDOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H28O12/c1-12(27)38-26-9-33-20(18-14(28-2)6-16-21(23(18)30-4)36-10-34-16)13(26)8-32-25(26)19-15(29-3)7-17-22(24(19)31-5)37-11-35-17/h6-7,13,20,25H,8-11H2,1-5H3
- Isomeric Smiles
- CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9393
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptostachyol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptostachyol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptostachyol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leptostachyol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35770-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
35770-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763188
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763188
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35770-58-2AKOS040763188
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032952
Npass
NPC66843
Tcmid
12674
Pub Chem
5318978
Tcmbank
TCMBANKIN010675
Etcm Ingredient
Leptostachyol acetate
Itcmdb Generated
ITX-INGREDIENT-09BC86546019
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O12/c1-12(27)38-26-9-33-20(18-14(28-2)6-16-21(23(18)30-4)36-10-34-16)13(26)8-32-25(26)19-15(29-3)7-17-22(24(19)31-5)37-11-35-17/h6-7,13,20,25H,8-11H2,1-5H3
Mol Wt
532.4980000000004
Smiles
CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC
Mol Log P
2.939300000000001
In Ch Ikey
WDWKBCKXTIIDOK-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.488
Num Hacceptors
12
Isomeric Smiles
CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC
Canonical Smiles
CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC
Herb Alias Names
35770-58-2AKOS040763188
Molecular Weight
546.170
Molecular Formula
C27H30O12
Molecular Formula
C26H28O12
Molecular Formula
C26H28O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.770
Quantitative Estimate Of Drug Likeness（Qed）
0.474