Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25674
- Core Entity Id
- 31732
- Source Entity Count
- 1
- Preferred Name
- Marmin
- Name En
- Pubchem Id
- 277399
- Smiles Canonical
- CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O
- Molecular Formula
- C19H24O5
- Molecular Weight
- 332.3960
- Inchikey
- QYYKWTUUCOTGNS-JIIJFUIFSA-N
- Inchi
- InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
- Isomeric Smiles
- C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O
- Cas Id
- 14957-38-1
- Ob Score
- 38.2270
- Mol Logp
- 3.0301
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marmin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Marmin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marmin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marmin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Marmin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Marmin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Marmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Marmin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R-(E))-7-((6,7-Dihydroxy-3,7-dimethyl-2-octenyl)oxy)-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
14957-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
14957-38-1
Role
alias
Source
TCMBank
Preferred
No
Name
14957-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-((6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy)-, (R-(E))-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(6',7'-Dihydroxygeranyloxy)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-(6',7'-Dihydroxygeranyloxy)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(6',7'-Dihydroxygeranyloxy)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 6450230
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 6450230
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2198E18
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2198E18
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472929
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472929
Role
alias
Source
HERB_v2
Preferred
No
Name
R-(+)-Marmin
Role
alias
Source
HERB_v2
Preferred
No
Name
R-(+)-Marmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
marmin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Marmin(R-(E))-7-((6,7-Dihydroxy-3,7-dimethyl-2-octenyl)oxy)-2H-1-benzopyran-2-one14957-38-12H-1-Benzopyran-2-one, 7-((6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy)-, (R-(E))-2H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-7-(6',7'-Dihydroxygeranyloxy)coumarin7-[(E,6R)-6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy]chromen-2-one7-[(E,6R)-6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy]coumarin7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-2-chromenone7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-oneCID 6450230HMS2198E18MLS002472929R-(+)-Marmin
Cross References
Trusted external identifiers retained for this final record.
Cas
14957-38-1
Herb
HBIN034509
Npass
NPC113098
Tcmid
33464
Tcmsp
MOL013381
Sym Map
SMIT14034
Pub Chem
27739959646006450230
Tcmbank
TCMBANKIN000881
Etcm Ingredient
Marmin
Itcmdb Generated
ITX-INGREDIENT-DD550F2BCCAE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
Mol Wt
332.3960000000001
Cas Id
14957-38-1
Smiles
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O
Mol Log P
3.030100000000002
Version
v1,v2
In Ch Ikey
QYYKWTUUCOTGNS-JIIJFUIFSA-N
Ob Score
38.2269809438.22698138.227
Suppress
0
Num Hdonors
2
Drug Likeness
0.602
Num Hacceptors
5
Isomeric Smiles
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O
Molecule Weight
332.43
Canonical Smiles
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O
Herb Alias Names
14957-38-17-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-oneR-(+)-MarminCID 64502302H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-7-(6',7'-Dihydroxygeranyloxy)coumarin(+)-MarminHMS2198E18MLS002472929
Molecular Weight
332.160
Molecular Weight
332.39
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.418
Quantitative Estimate Of Drug Likeness（Qed）
0.602