Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5139
- Core Entity Id
- 8901
- Source Entity Count
- 1
- Preferred Name
- 3-oxomicrostegiol
- Name En
- Pubchem Id
- 12148907
- Smiles Canonical
- CC1=C2CCC(=O)C(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
- Molecular Formula
- C20H24O3
- Molecular Weight
- 312.4090
- Inchikey
- QLNYSFRMDFYAMW-FQEVSTJZSA-N
- Inchi
- InChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14-8-9-16(21)19(4,5)20(23,17(13)14)18(15)22/h6-7,10-11,23H,8-9H2,1-5H3/t20-/m0/s1
- Isomeric Smiles
- CC1=C2CCC(=O)C([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3462
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxomicrostegiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxomicrostegiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxomicrostegiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxomicrostegiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009428
Tcmid
16383
Pub Chem
12148907
Tcmbank
TCMBANKIN042966
Etcm Ingredient
3-Oxomicrostegiol
Itcmdb Generated
ITX-INGREDIENT-AC3427911C96
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14-8-9-16(21)19(4,5)20(23,17(13)14)18(15)22/h6-7,10-11,23H,8-9H2,1-5H3/t20-/m0/s1
Mol Wt
312.409
Smiles
CC1=C2CCC(=O)C(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
Mol Log P
3.346220000000002
In Ch Ikey
QLNYSFRMDFYAMW-FQEVSTJZSA-N
Mol2 Path
/TCM_database/2007_3d_all/16394.mol2
Reference
2526
Num Hdonors
1
Drug Likeness
0.865
Num Hacceptors
3
Isomeric Smiles
CC1=C2CCC(=O)C([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
Canonical Smiles
CC1=C2CCC(=O)C(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
Molecular Weight
312.170
Molecular Formula
C20H24O3
Molecular Formula
C20H24O3
Molecular Formula
C20H24O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.865