Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34228
- Core Entity Id
- 41241
- Source Entity Count
- 1
- Preferred Name
- Surangin b
- Name En
- Pubchem Id
- 5321564
- Smiles Canonical
- CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O
- Molecular Formula
- C29H38O7
- Molecular Weight
- 498.6160
- Inchikey
- UTENTZJIWUVVPY-GHRIWEEISA-N
- Inchi
- InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+
- Isomeric Smiles
- CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6824
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Surangin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Surangin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
surangin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
28319-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
28319-38-2
Role
alias
Source
HERB_v2
Preferred
No
Name
TSP-21169012
Role
alias
Source
itcmdb_public
Preferred
No
Name
TSP-21169012
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate28319-38-2TSP-21169012
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045156
Npass
NPC175643
Tcmid
20474
Tcm Id
23984698
Pub Chem
5321564
Tcmbank
TCMBANKIN008888
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+
Mol Wt
498.6160000000003
Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O
Mol Log P
6.682400000000008
In Ch Ikey
UTENTZJIWUVVPY-GHRIWEEISA-N
Num Hdonors
2
Drug Likeness
0.154
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O
Canonical Smiles
CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O
Herb Alias Names
28319-38-21-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetateTSP-21169012
Molecular Weight
498.6 g/mol
Molecular Formula
C29H38O7
Molecular Formula
C29H38O7
Num Rotatable Bonds
11