Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25649
- Core Entity Id
- 31704
- Source Entity Count
- 1
- Preferred Name
- Marchantin j
- Name En
- Pubchem Id
- 5319277
- Smiles Canonical
- COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O
- Molecular Formula
- C29H26O7
- Molecular Weight
- 486.5200
- Inchikey
- OTBAZAYHHTYKFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3
- Isomeric Smiles
- COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1224
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marchantin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107110-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
107110-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,
Role
alias
Source
HERB_v2
Preferred
No
Name
8-methoxy-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-4,5,17,18-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methoxy-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-4,5,17,18-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347233
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347233
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
107110-23-67,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,8-methoxy-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-4,5,17,18-tetrol8-methoxy-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-4,5,17,18-tetrolDTXSID601347233
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034477
Npass
NPC120925
Tcmid
13549
Pub Chem
5319277
Tcmbank
TCMBANKIN003774
Etcm Ingredient
Marchantin J
Itcmdb Generated
ITX-INGREDIENT-EB429895A84E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3
Mol Wt
486.5200000000002
Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O
Mol Log P
6.122400000000008
In Ch Ikey
OTBAZAYHHTYKFG-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.24
Num Hacceptors
7
Isomeric Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O
Canonical Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O
Herb Alias Names
107110-23-68-methoxy-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-4,5,17,18-tetrol7,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,8-methoxy-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-4,5,17,18-tetrolDTXSID601347233
Molecular Weight
486.170
Molecular Weight
486.5 g/mol
Molecular Formula
C29H26O7
Molecular Formula
C29H26O7
Molecular Formula
C29H26O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.240