Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13448
- Core Entity Id
- 18116
- Source Entity Count
- 1
- Preferred Name
- Calenduladiol
- Name En
- Pubchem Id
- 461835
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3([ H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- AJBZENLMTKDAEK-SKESNUHASA-N
- Inchi
- InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)C
- Cas Id
- 10070-48-1
- Ob Score
- 22.1228
- Mol Logp
- 6.9956
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4290
- Polar Surface Area
- 40.0000
- Molecular Volume
- 351.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calenduladiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Calenduladiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calenduladiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calenduladiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calenduladiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
calenduladiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chrysanthemum morifolium Ramat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta(a)chrysene-4,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta(a)chrysene-4,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta(a)chrysene-4,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
10070-48-1
Role
alias
Source
HERB_v2
Preferred
No
Name
10070-48-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5F669S8218
Role
alias
Source
HERB_v2
Preferred
No
Name
5F669S8218
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS030565
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-ene-3,16-diol, (3.beta.,16.beta.)
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-ene-3,16-diol, (3beta,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-ene-3,16-diol, (3beta,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 92227
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 92227
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 92227
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-133914
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-133914
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thurberin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thurberin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5F669S8218
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5F669S8218
Role
alias
Source
HERB_v2
Preferred
No
Name
calenduladiol
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
菊花Chrysanthemum morifolium Ramat(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta(a)chrysene-4,9-diol10070-48-15F669S8218AIDS030565Lup-20(29)-ene-3,16-diol, (3.beta.,16.beta.)Lup-20(29)-ene-3,16-diol, (3beta,16beta)-NSC 92227NSC-133914ThurberinUNII-5F669S82181.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
10070-48-1
Herb
HBIN019379
Npass
NPC104387
Tcmsp
MOL011814
Sym Map
SMIT12665
Tcm Id
103101032421925
Pub Chem
461835
Tcmbank
TCMBANKIN042853
Etcm Ingredient
Calenduladiol
Itcmdb Generated
ITX-INGREDIENT-6FF912E3B335
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
Mol Wt
442.7280000000002
Cas Id
10070-48-1
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3([
H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
37 Flag
37
C Count
30
Mol Log P
6.995600000000009
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AJBZENLMTKDAEK-SKESNUHASA-N
Ob Score
22.12279522.1227952622.123
Suppress
0
Tcm Name
菊花
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/calenduladiol.mol2
Num Hdonors
2
Tcm Name En
Chrysanthemum morifolium Ramat
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
2
Drug Likeness
0.429
Num Hacceptors
2
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)C
Molecule Weight
442.8
Num H Acceptors
2
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C
Herb Alias Names
ThurberinUNII-5F669S821810070-48-1NSC 922275F669S8218Lup-20(29)-ene-3,16-diol, (3beta,16beta)-NSC-92227NSC-133914(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta(a)chrysene-4,9-diol
Molecular Weight
442.380
Molecular Volume
351
Molecular Weight
443
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.429