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
- 50
- Core Entity Id
- 523
- Source Entity Count
- 1
- Preferred Name
- 21alpha-hydroxyserrat-14-en-3beta-ylp-dihydrocoumarate
- Name En
- Pubchem Id
- 11490228
- Smiles Canonical
- CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC=C(C=C6)O)C)C)O)(C)C)C)C
- Molecular Formula
- C39H58O4
- Molecular Weight
- 590.8890
- Inchikey
- ORFINALVPBBSTR-IFPONGSISA-N
- Inchi
- InChI=1S/C39H58O4/c1-35(2)29-15-11-26-24-37(5)21-18-30-36(3,4)33(43-34(42)17-10-25-8-12-27(40)13-9-25)20-23-39(30,7)31(37)16-14-28(26)38(29,6)22-19-32(35)41/h8-9,11-13,28-33,40-41H,10,14-24H2,1-7H3/t28-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC=C(C=C6)O)C
- Cas Id
- Ob Score
- Mol Logp
- 9.0290
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21alpha-hydroxyserrat-14-en-3beta-ylp-dihydrocoumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21alpha-hydroxyserrat-14-en-3beta-ylp-dihydrocoumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003545
Tcmid
10706
Pub Chem
11490228
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H58O4/c1-35(2)29-15-11-26-24-37(5)21-18-30-36(3,4)33(43-34(42)17-10-25-8-12-27(40)13-9-25)20-23-39(30,7)31(37)16-14-28(26)38(29,6)22-19-32(35)41/h8-9,11-13,28-33,40-41H,10,14-24H2,1-7H3/t28-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
Mol Wt
590.8890000000005
Mol Log P
9.029000000000003
In Ch Ikey
ORFINALVPBBSTR-IFPONGSISA-N
Num Hdonors
2
Drug Likeness
0.271
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC=C(C=C6)O)C
Canonical Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC=C(C=C6)O)C)C)O)(C)C)C)C
Molecular Formula
C39H58O4
Num Rotatable Bonds
4