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
- 26857
- Core Entity Id
- 33044
- Source Entity Count
- 1
- Preferred Name
- Murrayanine ii*
- Name En
- Pubchem Id
- 638195
- Smiles Canonical
- CC1=C2C(=C3C(=C1)C4=CC(=C5C(=C4N3)C(C(O5)C6=CC(=C(C(=C6)OC)O)OC)CO)OC)C=CC(O2)(C)C
- Molecular Formula
- C30H31NO7
- Molecular Weight
- 517.5780
- Inchikey
- XEHPAUJBOXMPQU-GDJIYFAZSA-N
- Inchi
- InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@H]([C@@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- 5.7547
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayanine II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murrayanine ii*
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murrayanine ii*
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
murrayanine ii*
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Murrayanine II
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036001
Npass
NPC100576
Tcmid
15111
Pub Chem
638195
Tcmbank
TCMBANKIN045034
Etcm Ingredient
Murrayanine II
Itcmdb Generated
ITX-INGREDIENT-0C50525472FA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1
Mol Wt
517.5780000000004
Smiles
CC1=C2C(=C3C(=C1)C4=CC(=C5C(=C4N3)C(C(O5)C6=CC(=C(C(=C6)OC)O)OC)CO)OC)C=CC(O2)(C)C
Mol Log P
5.754720000000007
In Ch Ikey
XEHPAUJBOXMPQU-GDJIYFAZSA-N
Mol2 Path
/TCM_database/2007_3d_all/15119.mol2
Reference
4681
Num Hdonors
3
Drug Likeness
0.31
Num Hacceptors
7
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@H]([C@@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5C(C(OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO
Molecular Weight
517.210
Molecular Formula
C30H31NO7
Molecular Formula
C30H31NO7
Molecular Formula
C30H31NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.310