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
- 46
- Core Entity Id
- 487
- Source Entity Count
- 1
- Preferred Name
- 21alpha-hop-22(29)en-3beta,30-diol
- Name En
- Pubchem Id
- 102032092
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5C4(CCC5C(=C)CO)C)C)C)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- SUMUIPKPDFCHLW-UUKUQQAMSA-N
- Inchi
- InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25-,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]([C@@H]1CC[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)C(=C)CO
- Cas Id
- Ob Score
- Mol Logp
- 6.9972
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21alpha-hop-22(29)en-3beta,30-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21alpha-hop-22(29)en-3beta,30-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3I(2),21I(2))-Aa(2)-Neogammacer-22(30)-ene-3,29-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),21I(2))-Aa(2)-Neogammacer-22(30)-ene-3,29-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
62498-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62498-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501259340
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501259340
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),21I(2))-Aa(2)-Neogammacer-22(30)-ene-3,29-diol62498-82-2DTXSID501259340
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003541
Npass
NPC265077
Tcmid
42634
Pub Chem
102032092
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25-,27-,28-,29+,30+/m0/s1
Mol Wt
442.7280000000002
Mol Log P
6.99720000000001
In Ch Ikey
SUMUIPKPDFCHLW-UUKUQQAMSA-N
Num Hdonors
2
Drug Likeness
0.452
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H]([C@@H]1CC[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)C(=C)CO
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5C4(CCC5C(=C)CO)C)C)C)C
Herb Alias Names
DTXSID501259340(3I(2),21I(2))-Aa(2)-Neogammacer-22(30)-ene-3,29-diol62498-82-2
Molecular Formula
C30H50O2
Num Rotatable Bonds
2