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
- 26560
- Core Entity Id
- 32711
- Source Entity Count
- 1
- Preferred Name
- Mollugogenol d
- Name En
- Pubchem Id
- 101277315
- Smiles Canonical
- CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)O
- Molecular Formula
- C32H56O4
- Molecular Weight
- 504.7960
- Inchikey
- QLEJDILGPWSSKZ-NCZVVGRQSA-N
- Inchi
- InChI=1S/C32H56O4/c1-10-36-27(4,5)32(35)18-17-29(7)23-12-11-22-28(6)15-14-24(34)26(2,3)21(28)13-16-30(22,8)31(23,9)19-20(33)25(29)32/h20-25,33-35H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25+,28-,29+,30+,31+,32?/m0/s1
- Isomeric Smiles
- CCOC(C)(C)C1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.3495
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mollugogenol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mollugogenol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mollugogenol d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035638
Tcmid
14896
Pub Chem
101277315
Tcmbank
TCMBANKIN010494
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H56O4/c1-10-36-27(4,5)32(35)18-17-29(7)23-12-11-22-28(6)15-14-24(34)26(2,3)21(28)13-16-30(22,8)31(23,9)19-20(33)25(29)32/h20-25,33-35H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25+,28-,29+,30+,31+,32?/m0/s1
Mol Wt
504.7960000000004
Smiles
CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)O
Mol Log P
6.349500000000011
In Ch Ikey
QLEJDILGPWSSKZ-NCZVVGRQSA-N
Num Hdonors
3
Drug Likeness
0.419
Num Hacceptors
4
Isomeric Smiles
CCOC(C)(C)C1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)C)O
Canonical Smiles
CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)O
Molecular Weight
504.8 g/mol
Molecular Formula
C32H56O4
Molecular Formula
C32H56O4
Num Rotatable Bonds
3