Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11173
- Core Entity Id
- 15585
- Source Entity Count
- 1
- Preferred Name
- (?)-aptosimon
- Name En
- Pubchem Id
- 15726240
- Smiles Canonical
- C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(=O)OC2C5=CC6=C(C=C5)OCO6
- Molecular Formula
- C20H16O7
- Molecular Weight
- 368.3410
- Inchikey
- UIPQDOWYNRWNGN-MDVLYUJXSA-N
- Inchi
- InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m0/s1
- Isomeric Smiles
- C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 2.7458
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-aptosimon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-aptosimon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-aptosimon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(−)-Aptosimon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
披针形荛花*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI ZHEN XING YAO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceolate Stringbush*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
61254-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
61254-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Aptosimon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aptosimon
Role
alias
Source
HERB_v2
Preferred
No
Name
Aptosimone
Role
alias
Source
HERB_v2
Preferred
No
Name
Aptosimone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-aptosimon(−)-Aptosimon披针形荛花*PI ZHEN XING YAO HUALanceolate Stringbush*(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one61254-17-9AptosimonAptosimone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016532
Npass
NPC143192
Tcmid
1537
Pub Chem
15726240
Tcmbank
TCMBANKIN003098
Etcm Ingredient
(-)-aptosimon
Itcmdb Generated
ITX-INGREDIENT-A0E2DAC0C43FITX-INGREDIENT-E462A3D61985
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m0/s1
Mol Wt
368.3410000000001
Mol Log P
2.745800000000001
In Ch Ikey
UIPQDOWYNRWNGN-MDVLYUJXSA-N
Tcm Name
披针形荛花*
Tcm Name2
PI ZHEN XING YAO HUA
Mol2 Path
/TCM_database/2007_3d_all/01537.mol2
Reference
4947
Num Hdonors
0
Tcm Name En
Lanceolate Stringbush*
Drug Likeness
0.755
Num Hacceptors
7
Isomeric Smiles
C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6
Canonical Smiles
C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(=O)OC2C5=CC6=C(C=C5)OCO6
Herb Alias Names
AptosimoneAptosimon(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one61254-17-9
Molecular Weight
368.090
Molecular Formula
C20H16O7
Molecular Formula
C20H16O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.370
Quantitative Estimate Of Drug Likeness（Qed）
0.755