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
- 4350
- Core Entity Id
- 8023
- Source Entity Count
- 1
- Preferred Name
- 3-epi-o-methyl-scilliphaeosidin
- Name En
- Pubchem Id
- 10525865
- Smiles Canonical
- CC12CCC(C=C1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC
- Molecular Formula
- C25H34O5
- Molecular Weight
- 414.5420
- Inchikey
- LJZHYURIHAAOET-LTRIRULVSA-N
- Inchi
- InChI=1S/C25H34O5/c1-23-10-8-17(29-3)12-16(23)5-6-19-20(23)13-21(26)24(2)18(9-11-25(19,24)28)15-4-7-22(27)30-14-15/h4,7,12,14,17-21,26,28H,5-6,8-11,13H2,1-3H3/t17-,18-,19-,20+,21-,23+,24+,25+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7869
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Epi-O-Methyl-scilliphaeosidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epi-o-methyl-scilliphaeosidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epi-o-methyl-scilliphaeosidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epi-o-methyl-scilliphaeosidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008496
Npass
NPC34105
Tcmid
6969
Pub Chem
10525865
Tcmbank
TCMBANKIN045340
Etcm Ingredient
3-Epi-O-Methyl-scilliphaeosidin
Itcmdb Generated
ITX-INGREDIENT-725F188F428B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O5/c1-23-10-8-17(29-3)12-16(23)5-6-19-20(23)13-21(26)24(2)18(9-11-25(19,24)28)15-4-7-22(27)30-14-15/h4,7,12,14,17-21,26,28H,5-6,8-11,13H2,1-3H3/t17-,18-,19-,20+,21-,23+,24+,25+/m1/s1
Mol Wt
414.5420000000001
Smiles
CC12CCC(C=C1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC
Mol Log P
3.786900000000003
In Ch Ikey
LJZHYURIHAAOET-LTRIRULVSA-N
Mol2 Path
/TCM_database/2007_3d_all/06970.mol2
Reference
3513
Num Hdonors
2
Drug Likeness
0.72
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC
Canonical Smiles
CC12CCC(C=C1CCC3C2CC(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC
Molecular Weight
414.240
Molecular Formula
C25H34O5
Molecular Formula
C25H34O5
Molecular Formula
C25H34O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.720