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
- 26559
- Core Entity Id
- 32710
- Source Entity Count
- 1
- Preferred Name
- Mollugogenol b
- Name En
- Pubchem Id
- 14313749
- Smiles Canonical
- CC(C)C1=C2C=CC3(C(C2(CC1)C)CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- VUBKTAWHNLXBDM-YBYRXINHSA-N
- Inchi
- InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- CC(C)C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9157
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mollugogenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mollugogenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mollugogenol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL1047278
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1047278
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL1047278
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035637
Tcmid
14895
Pub Chem
14313749
Tcmbank
TCMBANKIN030314
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1
Mol Wt
440.7120000000002
Smiles
CC(C)C1=C2C=CC3(C(C2(CC1)C)CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C
Mol Log P
6.91570000000001
In Ch Ikey
VUBKTAWHNLXBDM-YBYRXINHSA-N
Num Hdonors
2
Drug Likeness
0.465
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C
Canonical Smiles
CC(C)C1=C2C=CC3(C(C2(CC1)C)CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C
Herb Alias Names
SCHEMBL1047278
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1