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
- 28099
- Core Entity Id
- 34418
- Source Entity Count
- 1
- Preferred Name
- (?)-nymphaeol c
- Name En
- Pubchem Id
- 10323393
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(C(=C(C=C3O2)O)CC=C(C)C)O)C)C
- Molecular Formula
- C30H36O6
- Molecular Weight
- 492.6120
- Inchikey
- SZHDIKOQLFZADP-XBPZWBIKSA-N
- Inchi
- InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9594
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-nymphaeol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-nymphaeol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-nymphaeol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
73676-36-5
Role
alias
Source
HERB_v2
Preferred
No
Name
73676-36-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66642
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66642
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455860
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455860
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16105581
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16105581
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7796382
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7796382
Role
alias
Source
itcmdb_public
Preferred
No
Name
nymphaeol C
Role
alias
Source
HERB_v2
Preferred
No
Name
nymphaeol C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one73676-36-5CHEBI:66642CHEMBL455860SCHEMBL16105581SCHEMBL7796382nymphaeol C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037606
Npass
NPC210459
Tcmid
15867
Pub Chem
10323393
Tcmbank
TCMBANKIN004119
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1
Mol Wt
492.6120000000004
Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(C(=C(C=C3O2)O)CC=C(C)C)O)C)C
Mol Log P
6.959400000000008
In Ch Ikey
SZHDIKOQLFZADP-XBPZWBIKSA-N
Num Hdonors
4
Drug Likeness
0.234
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)C)C
Herb Alias Names
nymphaeol CCHEBI:66642(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one73676-36-5(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-2-(2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one(2S)-2-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneCHEMBL455860SCHEMBL7796382SCHEMBL16105581
Molecular Formula
C30H36O6
Molecular Formula
C30H36O6
Num Rotatable Bonds
8