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
- 25650
- Core Entity Id
- 31705
- Source Entity Count
- 1
- Preferred Name
- Marchantin k
- Name En
- Pubchem Id
- 5319276
- Smiles Canonical
- CCOC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
- Molecular Formula
- C30H28O6
- Molecular Weight
- 484.5480
- Inchikey
- SXTGHJPQOPMJBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3
- Isomeric Smiles
- CCOC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- 6.8069
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marchantin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107110-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
107110-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
107110-24-78-Ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034478
Npass
NPC225736
Tcmid
13550
Pub Chem
5319276
Tcmbank
TCMBANKIN025621
Etcm Ingredient
Marchantin K
Itcmdb Generated
ITX-INGREDIENT-B28B90073963
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3
Mol Wt
484.5480000000002
Smiles
CCOC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Mol Log P
6.806900000000008
In Ch Ikey
SXTGHJPQOPMJBE-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.271
Num Hacceptors
6
Isomeric Smiles
CCOC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Canonical Smiles
CCOC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Herb Alias Names
107110-24-78-Ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Molecular Weight
486.170
Molecular Weight
484.5 g/mol
Molecular Formula
C29H26O7
Molecular Formula
C30H28O6
Molecular Formula
C30H28O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.240