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
- 33753
- Core Entity Id
- 40713
- Source Entity Count
- 1
- Preferred Name
- Spiramongolin
- Name En
- Pubchem Id
- 5321463
- Smiles Canonical
- COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- YFTZOOKESGCQMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O8/c1-26-16-6-3-11(7-17(16)27-2)9-20(25)13(18(20)23)10-28-19(24)12-4-5-14(21)15(22)8-12/h3-8,13,18,21-23,25H,9-10H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.2363
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiramongolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiramongolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiramongolin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044558
Npass
NPC159880
Tcmid
20180
Pub Chem
5321463
Tcmbank
TCMBANKIN013912
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O8/c1-26-16-6-3-11(7-17(16)27-2)9-20(25)13(18(20)23)10-28-19(24)12-4-5-14(21)15(22)8-12/h3-8,13,18,21-23,25H,9-10H2,1-2H3
Mol Wt
390.3880000000001
Smiles
COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC
Mol Log P
1.2363
In Ch Ikey
YFTZOOKESGCQMT-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.411
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
7