Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10680
- Core Entity Id
- 15033
- Source Entity Count
- 1
- Preferred Name
- Δ-amyrin
- Name En
- Pubchem Id
- 12358447
- Smiles Canonical
- C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C( [H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H]) [H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C1(C([H])([H])[H])C([H])([H])[H]
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- JFSHUTJDVKUMTJ-QHPUVITPSA-N
- Inchi
- InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
- Cas Id
- 559-70-6
- Ob Score
- 15.9280
- Mol Logp
- 14.2011
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.0990
- Polar Surface Area
- 20.0000
- Molecular Volume
- 346.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amyrin Palmitate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Amyrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Amyrin Palmitate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Β-Amyrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
.beta .-amyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.beta .-amyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amyrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amyrin Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amyrin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amyrin palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
B-Amyrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
B-amyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
B-amyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-Amyrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-Amyrin Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-amyrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beta-amyrin palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-amyrin palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta-amyrenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-amyrenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amyrin Palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
amyrin Palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
b-AMYRIN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Amyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Amyrin palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Amyrin palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delta-amyrenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Amyrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Β-amyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Δ-amyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
δ-amyrenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
排钱草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛叶巴豆;龙须草;迷迭香;葛蕈;枸杞子;醋柳果;铁冬青;蛇葡萄;香加皮;火殃簕;梧桐叶;秋枫木;秋枫木;药用蒲公英;大叶冬青;杨梅;大飞扬草;相思子;桑寄生;山莴苣;细叶大戟;赤杨;落地生根;无花果叶;多穗石柯叶;山稔叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
相思子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE BA DOU;LONG XU CAO II;MI DIE XIANG;GE XUN;SHAN REN YE;DUO SUI SHI KE YE;WU HUA GUO YE;SHAN WO JU;CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PAI QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Phyllodium Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common AuckIandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coralhead Plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tomentose Caudate Croton;Hard B Iuegrass ;Rosemary;Japanese Balanophora ;Chinese WoIfberry Fruit;Seabuckthorn Fruit ;Ovateleaf Holly ;AmpeIopsis;Chinese SiIkvine Root-bark;Phoenix Tree Leaf ;Javan Bishopwood ;Officinal Dandel ion ;BroadIeaf HoIIy;Chinese WaxmyrtIe;Garden Euphorbia ;CoraIhead PIant;Parasite Scurrula ;Indian Lettuce;Narrowleaf Euphorbia;Japanese Alder ;Air-pIant;Fig Leaf ;Manyspike Tanoak Leaf ;Downy RosemyrtIe Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-olean-13(18)-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-olean-13(18)-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
-Amyryl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
-Amyryl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Amyrenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-oleanex-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
13(18)-Oleanen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13(18)-Oleanen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxyolean-12-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxyolean-12-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
508-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
508-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
559-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
559-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5973-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5973-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyrin palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyrin palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Balanophorin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Balanophorin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63467
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63467
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90871766
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90871766
Role
alias
Source
HERB_v2
Preferred
No
Name
I -Amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
I -Amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
KM8353IPSO
Role
alias
Source
HERB_v2
Preferred
No
Name
KM8353IPSO
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-527971
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-527971
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-527971
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-527971
Role
alias
Source
SymMap_v2
Preferred
No
Name
Olean-12-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-3-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-3-ol, (3.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-3-ol, (3.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-3.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-3.beta.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14226156
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14226156
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL14226156
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14226156
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KM8353IPSO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KM8353IPSO
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Amyrin palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Amyrin palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Amyrin palmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Amyrin palmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrenol
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrin palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Amyrin palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrin palmitate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Amyrin palmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrin palmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Amyrine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrine
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Amyrine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Amyrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-amyrin
Role
alias
Source
TCMBank
Preferred
No
Name
delta-Amyrenol
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Amyrenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-amyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-amyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
olean-13(18)-en-3-ol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
olean-13(18)-en-3-ol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
olean-13(18)-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
olean-13(18)-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
β- amyrin
Role
alias
Source
TCMBank
Preferred
No
Name
β-amyrin palmitate
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Amyrin PalmitateBeta-AmyrinBeta-Amyrin PalmitateΒ-Amyrin.beta .-amyrinAmyrinB-AmyrinDelta-amyrenolδ-amyrenol丹蔘(鼠尾草)排钱草根木香毛叶巴豆;龙须草;迷迭香;葛蕈;枸杞子;醋柳果;铁冬青;蛇葡萄;香加皮;火殃簕;梧桐叶;秋枫木;秋枫木;药用蒲公英;大叶冬青;杨梅;大飞扬草;相思子;桑寄生;山莴苣;细叶大戟;赤杨;落地生根;无花果叶;多穗石柯叶;山稔叶海桐皮相思子MAO YE BA DOU;LONG XU CAO II;MI DIE XIANG;GE XUN;SHAN REN YE;DUO SUI SHI KE YE;WU HUA GUO YE;SHAN WO JU;CHI YANGMU XIANGPAI QIAN CAO GENXIANG SI ZIBeautiful Phyllodium RootCommon AuckIandia (Costustoot)Coralhead PlantErythrina variegateSalvia sppTomentose Caudate Croton;Hard B Iuegrass ;Rosemary;Japanese Balanophora ;Chinese WoIfberry Fruit;Seabuckthorn Fruit ;Ovateleaf Holly ;AmpeIopsis;Chinese SiIkvine Root-bark;Phoenix Tree Leaf ;Javan Bishopwood ;Officinal Dandel ion ;BroadIeaf HoIIy;Chinese WaxmyrtIe;Garden Euphorbia ;CoraIhead PIant;Parasite Scurrula ;Indian Lettuce;Narrowleaf Euphorbia;Japanese Alder ;Air-pIant;Fig Leaf ;Manyspike Tanoak Leaf ;Downy RosemyrtIe Leaf(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol(3beta)-olean-13(18)-en-3-ol-Amyryl hexadecanoate.beta.-Amyrenol.beta.-Amyrin12-oleanex-3beta-ol13(18)-Oleanen-3-ol3beta-hydroxyolean-12-ene4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol508-04-3559-70-65973-06-8Balanophorin ACHEBI:63467DTXSID90871766I -AmyrinKM8353IPSONSC-527971Olean-12-en-3-olOlean-12-en-3-ol #Olean-12-en-3-ol, (3.beta.)-Olean-12-en-3.beta.-olSCHEMBL14226156UNII-KM8353IPSO[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoateb-Amyrin palmitateb-Amyrin palmitic acidbeta-Amyrenolbeta-Amyrin palmitic acidbeta-Amyrinedelta-amyrinolean-13(18)-en-3-ol, (3beta)-olean-13(18)-en-3beta-olβ- amyrinβ-amyrin palmitate15.祛风湿药(23-26)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalwind-dampness dispelling medicinal2.活血调经药(11-11)2.祛风湿清热药(5-8)blood-activating menstruationregulating medicinalwind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
559-70-6
Herb
HBIN015955HBIN015956HBIN017568HBIN017965HBIN017966HBIN017972HBIN023191HBIN049203HBIN049205
Npass
NPC290598NPC70388NPC836NPC91525
Tcmid
1105111311222376424316305783058932586329993522340002
Tcmsp
MOL000361MOL000363MOL003176MOL006093MOL010801
Sym Map
SMIT00795SMIT01883SMIT02976SMIT02978SMIT05299SMIT07768SMIT14272SMIT18585SMIT19083
Tcm Id
13902139031390413905139061390713910139111523115232171421714319507207722077320775207762099824448244492445024451244526323
Pub Chem
12358447139155991547015721594285516538222568973145
Tcmbank
TCMBANKIN007463TCMBANKIN013585TCMBANKIN032140TCMBANKIN036814TCMBANKIN037348TCMBANKIN041095TCMBANKIN041645TCMBANKIN042405TCMBANKIN053223TCMBANKIN055071TCMBANKIN055074TCMBANKIN059602TCMBANKIN059614
Etcm Ingredient
AmyrinBeta-amyrinamyrin Palmitateb-AMYRINbeta-Amyrin palmitateΔ-amyrinα-Amyrin palmitateα-amyrinβ-amyrinβ-amyrin palmitateγ-amyrin
Itcmdb Generated
ITX-INGREDIENT-010995DDDAC0ITX-INGREDIENT-2C55523CE981ITX-INGREDIENT-368FEA5F88CBITX-INGREDIENT-53A024DF28B5ITX-INGREDIENT-602F82BAE176ITX-INGREDIENT-7232C958D8D1ITX-INGREDIENT-7827EF67B6D9ITX-INGREDIENT-7B18A2103B7AITX-INGREDIENT-9599A6A550D5ITX-INGREDIENT-9B0C14675216ITX-INGREDIENT-A56C8544E49EITX-INGREDIENT-A954F0464F0CITX-INGREDIENT-AA8C88887654ITX-INGREDIENT-AD072D3743A9ITX-INGREDIENT-C0232C44111FITX-INGREDIENT-F776A9B4E22FITX-INGREDIENT-F89776638D4BITX-INGREDIENT-FE74167BC0E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21?,22-,23+,24-,27+,28-,29+,30+/m0/s1InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37-,38+,39-,43+,44-,45+,46+/m0/s1
Mol Wt
426.7290000000002665.144
Cas Id
559-70-6
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C(
[H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])
[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C1(C([H])([H])[H])C([H])([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([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]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([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]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([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]CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
37 Flag
37
C Count
30
Mol Log P
14.201099999999978.1689000000000088.313000000000008
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1v1,v2
In Ch Ikey
JFSHUTJDVKUMTJ-QHPUVITPSA-NJFSHUTJDVKUMTJ-QKAPCWNWSA-NJFSHUTJDVKUMTJ-UHFFFAOYSA-NJOCIRBSYAYKMEF-YDPPSCFKSA-NVFSRKCNYYCXRGI-JWDOTDQPSA-N
Ob Score
15.92815.92832115.9283210217.16817.1680116817.16801217.60191817.6019182632.68232.68210332.6821034239.512089787.2599561917.259956191;17.60191826
Suppress
01
Tcm Name
丹蔘(鼠尾草)小剪草排钱草根木香毛叶巴豆;龙须草;迷迭香;葛蕈;枸杞子;醋柳果;铁冬青;蛇葡萄;香加皮;火殃簕;梧桐叶;秋枫木;秋枫木;药用蒲公英;大叶冬青;杨梅;大飞扬草;相思子;桑寄生;山莴苣;细叶大戟;赤杨;落地生根;无花果叶;多穗石柯叶;山稔叶海桐皮球花牛奶菜相思子
Tcm Name2
MAO YE BA DOU;LONG XU CAO II;MI DIE XIANG;GE XUN;SHAN REN YE;DUO SUI SHI KE YE;WU HUA GUO YE;SHAN WO JU;CHI YANGMU XIANGPAI QIAN CAO GENQIU HUA NIU NAI CAIXIANG SI ZIXIAO JIAN CAO
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/海桐皮/structure/beta-amyrin.mol2/TCM_database/2003_3d_all/397.mol2/TCM_database/2003_3d_all/402.mol2/TCM_database/2003_3d_all/412.mol2/TCM_database/2007_3d_all/01105.mol2/TCM_database/2007_3d_all/01110.mol2/TCM_database/2007_3d_all/01113.mol2/TCM_database/2007_3d_all/01121.mol2/TCM_database/2007_3d_all/01122.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/beta-amyrin.mol2
Reference
2, 6, 408, 552, 6602, 6, 408, 552, 660, 2545, 2575, 4307, 4378, 53792, 6, 423, 66066, 4646, 464, 474, 503, 620, 660, 2545, 3807, 4307, 4769, 4953
Num Hdonors
01
Tcm Name En
Beautiful Phyllodium RootBulbiferous StonecropCommon AuckIandia (Costustoot)Coralhead PlantErythrina variegateGlobose CondorvineSalvia sppTomentose Caudate Croton;Hard B Iuegrass ;Rosemary;Japanese Balanophora ;Chinese WoIfberry Fruit;Seabuckthorn Fruit ;Ovateleaf Holly ;AmpeIopsis;Chinese SiIkvine Root-bark;Phoenix Tree Leaf ;Javan Bishopwood ;Officinal Dandel ion ;BroadIeaf HoIIy;Chinese WaxmyrtIe;Garden Euphorbia ;CoraIhead PIant;Parasite Scurrula ;Indian Lettuce;Narrowleaf Euphorbia;Japanese Alder ;Air-pIant;Fig Leaf ;Manyspike Tanoak Leaf ;Downy RosemyrtIe Leaf
Level1 Name
15.祛风湿药(23-26)8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)2.祛风湿清热药(5-8)
Num H Donors
1
Drug Likeness
0.0990.3860.387
Num Hacceptors
12
Level1 Name En
blood-activating and stasis-resolving medicinalwind-dampness dispelling medicinal
Level2 Name En
blood-activating menstruationregulating medicinalwind-dampness dispelling and heat clearing medicinal
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)CC[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)CC[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C1CC(CC2)(C)C)CC[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
Molecule Weight
426.8452.89665.26
Num H Acceptors
1
Canonical Smiles
CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Herb Alias Names
beta-Amyrin palmitate5973-06-8[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoateBalanophorin Ab-Amyrin palmitate((3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate-Amyryl hexadecanoateb-Amyrin palmitic acidbeta-Amyrin palmitic acid
Molecular Weight
426.390442.380452.440664.620
Molecular Volume
346351
Molecular Weight
426.7 g/mol426.72427665.1 g/mol
Molecule Formula
C30H50OC46H80O2
Molecular Formula
C30H50OC30H50O2C33H56C46H80O2
Molecular Formula
C30H50OC46H80O2
Molecular Formula
C30H50OC46H80O2
Num Rotatable Bonds
015
Link Ingredient Id
2716.0
Num Rotatable Bonds
0
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.5460.6560.6620.6860.7150.7440.9150.9450.9630.9720.983
Quantitative Estimate Of Drug Likeness（Qed）
0.0990.3210.3860.3870.3890.397