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
- 25646
- Core Entity Id
- 31700
- Source Entity Count
- 1
- Preferred Name
- Marchantin d
- Name En
- Pubchem Id
- 44584300
- Smiles Canonical
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5)O
- Molecular Formula
- C28H24O6
- Molecular Weight
- 456.4940
- Inchikey
- ZAHMLOUXKOSHPA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O6/c29-23-11-8-18-5-4-17-6-9-21(10-7-17)33-27-16-20(15-25(31)28(27)32)24(30)13-19-2-1-3-22(12-19)34-26(23)14-18/h1-3,6-12,14-16,24,29-32H,4-5,13H2
- Isomeric Smiles
- C1CC2=CC(=C(C=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7627
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marchantin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marchantin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marchantin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,15-dioxapentacyclo(21.2.2.13,7.110,14.116,20)triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
98093-92-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
98093-92-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465827
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,15-dioxapentacyclo(21.2.2.13,7.110,14.116,20)triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrol2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrol98093-92-6CHEMBL465827
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034474
Npass
NPC90317
Tcmid
13546
Pub Chem
44584300
Tcmbank
TCMBANKIN036617
Etcm Ingredient
Marchantin D
Itcmdb Generated
ITX-INGREDIENT-B826371E3DE2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O6/c29-23-11-8-18-5-4-17-6-9-21(10-7-17)33-27-16-20(15-25(31)28(27)32)24(30)13-19-2-1-3-22(12-19)34-26(23)14-18/h1-3,6-12,14-16,24,29-32H,4-5,13H2
Mol Wt
456.4940000000001
Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5)O
Mol Log P
5.762700000000007
In Ch Ikey
ZAHMLOUXKOSHPA-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.251
Num Hacceptors
6
Isomeric Smiles
C1CC2=CC(=C(C=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O
Canonical Smiles
C1CC2=CC(=C(C=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O
Herb Alias Names
2,15-dioxapentacyclo(21.2.2.13,7.110,14.116,20)triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrol2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3(30),4,6,10(29),11,13,16,18,20(28),23,26-dodecaene-4,5,8,17-tetrolCHEMBL46582798093-92-6
Molecular Weight
456.160
Molecular Formula
C28H24O6
Molecular Formula
C28H24O6
Molecular Formula
C28H24O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.251